4-acetyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]benzonitrile

C23H27N3O — CID 133456157

IUPAC4-acetyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCc2ccc(CN3CCCC(C)C3)cc2)c1
InChIInChI=1S/C23H27N3O/c1-17-4-3-11-26(15-17)16-20-7-5-19(6-8-20)14-25-23-12-21(18(2)27)9-10-22(23)13-24/h5-10,12,17,25H,3-4,11,14-16H2,1-2H3
InChIKeyJUYCBZIJJPAWBH-UHFFFAOYSA-N
MW361.49 g/mol
LogP4.60
Rot. Bonds6

About 4-acetyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]benzonitrile

4-acetyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]benzonitrile (PubChem CID 133456157) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 4-acetyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]benzonitrile
PubChem CID133456157
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name4-acetyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCc2ccc(CN3CCCC(C)C3)cc2)c1
InChIInChI=1S/C23H27N3O/c1-17-4-3-11-26(15-17)16-20-7-5-19(6-8-20)14-25-23-12-21(18(2)27)9-10-22(23)13-24/h5-10,12,17,25H,3-4,11,14-16H2,1-2H3
InChIKeyJUYCBZIJJPAWBH-UHFFFAOYSA-N
XLogP4.60
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]ethanone
CID 142372799
4-acetyl-2-[(1-benzylpyrrolidin-2-yl)methylamino]benzonitrile
CID 133458156
methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate
CID 782095
4-acetyl-2-[(4-benzylmorpholin-2-yl)methylamino]benzonitrile
CID 133465937
4-[(3-methylpiperidin-1-yl)methyl]-N-propan-2-ylbenzamide
CID 43885844
3-(methanesulfonamido)-4-methyl-N-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide
CID 51948213
4-acetyl-2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methylamino]benzonitrile
CID 133456205
methyl 4-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]benzoate
CID 46474036
2-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]acetonitrile
CID 82135670
N-(3,5-dimethylphenyl)-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 93490429
N-(3,4-difluorophenyl)-4-[(3-methylpiperidin-1-yl)methyl]benzamide
CID 53283469
4-[[(3R)-3-methylpiperidin-1-yl]methyl]-N-[(4-piperidin-1-ylphenyl)methyl]benzamide
CID 92682170

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]benzonitrile?
The IUPAC name of 4-acetyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]benzonitrile (CID 133456157) is 4-acetyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]benzonitrile is CC(=O)c1ccc(C#N)c(NCc2ccc(CN3CCCC(C)C3)cc2)c1.
What is the InChIKey of 4-acetyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]benzonitrile?
The InChIKey is JUYCBZIJJPAWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O/c1-17-4-3-11-26(15-17)16-20-7-5-19(6-8-20)14-25-23-12-21(18(2)27)9-10-22(23)13-24/h5-10,12,17,25H,3-4,11,14-16H2,1-2H3.
What are the key properties of 4-acetyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]benzonitrile?
4-acetyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]benzonitrile has a molecular weight of 361.49 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]benzonitrile is sourced from PubChem (CID 133456157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).