3-cyano-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide

C26H26N4O — CID 11249473

IUPAC3-cyano-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
SMILESN#Cc1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1
InChIInChI=1S/C26H26N4O/c27-17-20-4-1-9-25(14-20)26(31)29-18-21-5-2-7-23(15-21)24-8-3-6-22(16-24)19-30-12-10-28-11-13-30/h1-9,14-16,28H,10-13,18-19H2,(H,29,31)
InChIKeyCILXHEFUKPSOMO-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.56
Rot. Bonds6

About 3-cyano-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide

3-cyano-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide (PubChem CID 11249473) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-cyano-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
PubChem CID11249473
Molecular FormulaC26H26N4O
Molecular Weight410.52 g/mol
Exact Mass410.21
IUPAC Name3-cyano-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
SMILESN#Cc1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1
InChIInChI=1S/C26H26N4O/c27-17-20-4-1-9-25(14-20)26(31)29-18-21-5-2-7-23(15-21)24-8-3-6-22(16-24)19-30-12-10-28-11-13-30/h1-9,14-16,28H,10-13,18-19H2,(H,29,31)
InChIKeyCILXHEFUKPSOMO-UHFFFAOYSA-N
XLogP3.56
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]phenyl]acetic acid
CID 68892701
bis(3-cyano-N-[[3-[3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]phenyl]phenyl]methyl]benzamide);bis(2,2,2-trifluoroacetate)
CID 173172833
4-methoxy-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
CID 44573499
3-ethoxy-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 11341752
N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 87621176
N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]quinoline-8-carboxamide
CID 11396455
N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 87621620
3-cyano-N-[2-methyl-3-(piperazin-1-ylmethyl)phenyl]benzamide
CID 126712015
3-cyano-N-[(4-piperidin-1-ylphenyl)methyl]benzamide
CID 110405088
N-(3-methylbutyl)-3-(piperazin-1-ylmethyl)benzamide
CID 82166284
N-[(4-aminophenyl)methyl]-3-cyanobenzamide
CID 60893168
3-cyano-N-[[4-(furan-3-yl)phenyl]methyl]benzamide
CID 119103306

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide?
The IUPAC name of 3-cyano-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide (CID 11249473) is 3-cyano-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide.
What is the SMILES notation for 3-cyano-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide?
The canonical SMILES for 3-cyano-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide is N#Cc1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1.
What is the InChIKey of 3-cyano-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide?
The InChIKey is CILXHEFUKPSOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O/c27-17-20-4-1-9-25(14-20)26(31)29-18-21-5-2-7-23(15-21)24-8-3-6-22(16-24)19-30-12-10-28-11-13-30/h1-9,14-16,28H,10-13,18-19H2,(H,29,31).
What are the key properties of 3-cyano-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide?
3-cyano-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide has a molecular weight of 410.52 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 11249473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).