ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7420349

Chemical ID:

7420349

Name [?]:

N-[4-(4-methylpiperazin-1-yl)phenyl]-3-phenyl-propanamide

SMILES [?]:

CN1CCN(CC1)c2ccc(cc2)NC(=O)CCc3ccccc3

InChi [?]:

InChI=1/C20H25N3O/c1-22-13-15-23(16-14-22)19-10-8-18(9-11-19)21-20(24)12-7-17-5-3-2-4-6-17/h2-6,8-11H,7,12-16H2,1H3,(H,21,24)

InChi Info:

AuxInfo=1/1/N:1,22,21,23,20,24,18,10,12,9,13,17,3,7,4,6,19,11,8,15,14,2,5,16/E:(3,4)(5,6)(8,9)(10,11)(13,14)(15,16)/rA:24nCNCCNCCCCCCCCNCOCCCCCCCC/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₅N₃O
All Atoms:	49
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.77
Area:	556.11
Solvation:	-3.13274
Coulombic:	-32.2871

Bond Count [?]

All:	26
Single:	19
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	323.432
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.83
LogP (Chemaxon):	3.68

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