3-cyano-N-[2-methyl-3-(piperazin-1-ylmethyl)phenyl]benzamide

C20H22N4O — CID 126712015

IUPAC3-cyano-N-[2-methyl-3-(piperazin-1-ylmethyl)phenyl]benzamide
SMILESCc1c(CN2CCNCC2)cccc1NC(=O)c1cccc(C#N)c1
InChIInChI=1S/C20H22N4O/c1-15-18(14-24-10-8-22-9-11-24)6-3-7-19(15)23-20(25)17-5-2-4-16(12-17)13-21/h2-7,12,22H,8-11,14H2,1H3,(H,23,25)
InChIKeyAJUHJMAIVQWSRC-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.52
Rot. Bonds4

About 3-cyano-N-[2-methyl-3-(piperazin-1-ylmethyl)phenyl]benzamide

3-cyano-N-[2-methyl-3-(piperazin-1-ylmethyl)phenyl]benzamide (PubChem CID 126712015) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-cyano-N-[2-methyl-3-(piperazin-1-ylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[2-methyl-3-(piperazin-1-ylmethyl)phenyl]benzamide
PubChem CID126712015
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name3-cyano-N-[2-methyl-3-(piperazin-1-ylmethyl)phenyl]benzamide
SMILESCc1c(CN2CCNCC2)cccc1NC(=O)c1cccc(C#N)c1
InChIInChI=1S/C20H22N4O/c1-15-18(14-24-10-8-22-9-11-24)6-3-7-19(15)23-20(25)17-5-2-4-16(12-17)13-21/h2-7,12,22H,8-11,14H2,1H3,(H,23,25)
InChIKeyAJUHJMAIVQWSRC-UHFFFAOYSA-N
XLogP2.52
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-N-[5-fluoro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 90203804
N-[3-[(4-benzoylpiperazin-1-yl)methyl]-5-fluoro-2-methylphenyl]-3-cyanobenzamide
CID 126712279
tert-butyl 4-[[3-[(3-cyanobenzoyl)amino]-2-hydroxyphenyl]methyl]piperazine-1-carboxylate
CID 130451221
3-[(3-cyanobenzoyl)amino]-2-methylbenzoic acid
CID 60748959
4-cyano-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 122145471
3,4-dimethyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]benzamide
CID 49008896
3-cyano-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
CID 11249473
3-cyano-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524328
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-cyanobenzamide
CID 57327098
N-(2-chloro-4-methylphenyl)-3-cyanobenzamide
CID 7760531
N-(4-bromo-2-methylphenyl)-3-cyanobenzamide
CID 18777750
3-cyano-N-(2-iodophenyl)benzamide
CID 7900624

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-methyl-3-(piperazin-1-ylmethyl)phenyl]benzamide?
The IUPAC name of 3-cyano-N-[2-methyl-3-(piperazin-1-ylmethyl)phenyl]benzamide (CID 126712015) is 3-cyano-N-[2-methyl-3-(piperazin-1-ylmethyl)phenyl]benzamide.
What is the SMILES notation for 3-cyano-N-[2-methyl-3-(piperazin-1-ylmethyl)phenyl]benzamide?
The canonical SMILES for 3-cyano-N-[2-methyl-3-(piperazin-1-ylmethyl)phenyl]benzamide is Cc1c(CN2CCNCC2)cccc1NC(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-[2-methyl-3-(piperazin-1-ylmethyl)phenyl]benzamide?
The InChIKey is AJUHJMAIVQWSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-15-18(14-24-10-8-22-9-11-24)6-3-7-19(15)23-20(25)17-5-2-4-16(12-17)13-21/h2-7,12,22H,8-11,14H2,1H3,(H,23,25).
What are the key properties of 3-cyano-N-[2-methyl-3-(piperazin-1-ylmethyl)phenyl]benzamide?
3-cyano-N-[2-methyl-3-(piperazin-1-ylmethyl)phenyl]benzamide has a molecular weight of 334.42 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2-methyl-3-(piperazin-1-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 126712015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).