ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5889692

CC1CCN(CC1)c2ccc(cc2C(=O)N3CCCCC3)NC(=O)NCc4ccccc4

Chemical ID:

5889692

Name [?]:

3-benzyl-1-[4-(4-methyl-1-piperidyl)-3-(1-piperidylcarbonyl)phenyl]-urea

SMILES [?]:

CC1CCN(CC1)c2ccc(cc2C(=O)N3CCCCC3)NC(=O)NCc4ccccc4

InChi [?]:

InChI=1/C26H34N4O2/c1-20-12-16-29(17-13-20)24-11-10-22(18-23(24)25(31)30-14-6-3-7-15-30)28-26(32)27-19-21-8-4-2-5-9-21/h2,4-5,8-11,18,20H,3,6-7,12-17,19H2,1H3,(H2,27,28,32)

InChi Info:

AuxInfo=1/1/N:1,30,19,29,31,18,20,28,32,10,9,3,7,17,21,4,6,12,26,2,27,11,13,8,14,23,25,22,5,16,15,24/E:(4,5)(6,7)(8,9)(12,13)(14,15)(16,17)/rA:32nCCCCNCCCCCCCCCONCCCCCNCONCCCCCCC/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;d8s12;s13;d14;s14;s16;s17;s18;s19;s16s20;s11;s22;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₄N₄O₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.2029
Area:	683.602
Solvation:	-3.88717
Coulombic:	-59.2724

Bond Count [?]

All:	35
Single:	27
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	434.574
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.62
LogP (Chemaxon):	4.31

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