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Chemical ID: 7274742

Chemical ID:

7274742

Name [?]:

3-(4-benzylpiperazin-1-yl)carbonylbenzonitrile

SMILES [?]:

c1ccc(cc1)CN2CCN(CC2)C(=O)c3cccc(c3)C#N

InChi [?]:

InChI=1/C19H19N3O/c20-14-17-7-4-8-18(13-17)19(23)22-11-9-21(10-12-22)15-16-5-2-1-3-6-16/h1-8,13H,9-12,15H2

InChi Info:

AuxInfo=1/0/N:1,2,6,18,3,5,19,17,9,13,10,12,21,22,7,4,20,16,14,23,8,11,15/E:(2,3)(5,6)(9,10)(11,12)/rA:23nCCCCCCCNCCNCCCOCCCCCCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;s16;d17;s18;d19;d16s20;s20;t22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₉N₃O
All Atoms:	42
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2565
Area:	526.246
Solvation:	-2.89963
Coulombic:	-27.4076

Bond Count [?]

All:	25
Single:	17
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	305.374
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.64
LogP (Chemaxon):	2.58

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value