ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5830018

CCCCN(Cc1ccccc1)C(=O)C2CCN(CC2)Cc3cccc(c3)Oc4ccccc4

Chemical ID:

5830018

Name [?]:

N-benzyl-N-butyl-1-[(3-phenoxyphenyl)methyl]piperidine-4-carboxamide

SMILES [?]:

CCCCN(Cc1ccccc1)C(=O)C2CCN(CC2)Cc3cccc(c3)Oc4ccccc4

InChi [?]:

InChI=1/C30H36N2O2/c1-2-3-19-32(24-25-11-6-4-7-12-25)30(33)27-17-20-31(21-18-27)23-26-13-10-16-29(22-26)34-28-14-8-5-9-15-28/h4-16,22,27H,2-3,17-21,23-24H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,3,10,32,9,11,31,33,24,8,12,23,30,34,25,16,20,4,17,19,27,21,6,7,22,15,29,26,13,18,5,14,28/E:(6,7)(8,9)(11,12)(14,15)(17,18)(20,21)/rA:34nCCCCNCCCCCCCCOCCCNCCCCCCCCCOCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s5;d13;s13;s15;s16;s17;s18;s15s19;s18;s21;s22;d23;s24;d25;d22s26;s26;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₆N₂O₂
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	14.5574
Area:	735.533
Solvation:	-3.83097
Coulombic:	-33.0052

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	456.619
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	6.16
LogP (Chemaxon):	6.03

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value