1-acetyl-4-[(3-methylphenyl)methylamino]piperidine-4-carbonitrile

C16H21N3O — CID 28703076

IUPAC1-acetyl-4-[(3-methylphenyl)methylamino]piperidine-4-carbonitrile
SMILESCC(=O)N1CCC(C#N)(NCc2cccc(C)c2)CC1
InChIInChI=1S/C16H21N3O/c1-13-4-3-5-15(10-13)11-18-16(12-17)6-8-19(9-7-16)14(2)20/h3-5,10,18H,6-9,11H2,1-2H3
InChIKeyBZWMHUHEECWTED-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.99
Rot. Bonds3

About 1-acetyl-4-[(3-methylphenyl)methylamino]piperidine-4-carbonitrile

1-acetyl-4-[(3-methylphenyl)methylamino]piperidine-4-carbonitrile (PubChem CID 28703076) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-acetyl-4-[(3-methylphenyl)methylamino]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-acetyl-4-[(3-methylphenyl)methylamino]piperidine-4-carbonitrile
PubChem CID28703076
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name1-acetyl-4-[(3-methylphenyl)methylamino]piperidine-4-carbonitrile
SMILESCC(=O)N1CCC(C#N)(NCc2cccc(C)c2)CC1
InChIInChI=1S/C16H21N3O/c1-13-4-3-5-15(10-13)11-18-16(12-17)6-8-19(9-7-16)14(2)20/h3-5,10,18H,6-9,11H2,1-2H3
InChIKeyBZWMHUHEECWTED-UHFFFAOYSA-N
XLogP1.99
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-acetyl-4-[(4-chlorophenyl)methylamino]piperidine-4-carbonitrile
CID 28703081
4-(benzylamino)-4-cyano-N,N-dimethylpiperidine-1-carboxamide
CID 83269180
1-benzoyl-4-(benzylamino)piperidine-4-carbonitrile
CID 22898535
1-methyl-N-[(3-methylphenyl)methyl]cyclopropan-1-amine
CID 115635136
1-[2-[(3-methylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopentane-1-carbonitrile
CID 155872705
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxopropanamide
CID 108961838
N-(1-acetylpiperidin-4-yl)-2-(3-methylphenyl)acetamide
CID 110715006
1-N,1-N'-bis[(3-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975048
1-(4-acetylpiperazin-1-yl)-3-(3-methylphenyl)-2-[(3-methylphenyl)methyl]propan-1-one
CID 110408745
2-[(3-methylphenyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone
CID 60903513
1-[4-[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109326662
1-(4-cyano-1-methylpiperidin-4-yl)-3-(3-methylphenyl)urea
CID 61124171

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-[(3-methylphenyl)methylamino]piperidine-4-carbonitrile?
The IUPAC name of 1-acetyl-4-[(3-methylphenyl)methylamino]piperidine-4-carbonitrile (CID 28703076) is 1-acetyl-4-[(3-methylphenyl)methylamino]piperidine-4-carbonitrile.
What is the SMILES notation for 1-acetyl-4-[(3-methylphenyl)methylamino]piperidine-4-carbonitrile?
The canonical SMILES for 1-acetyl-4-[(3-methylphenyl)methylamino]piperidine-4-carbonitrile is CC(=O)N1CCC(C#N)(NCc2cccc(C)c2)CC1.
What is the InChIKey of 1-acetyl-4-[(3-methylphenyl)methylamino]piperidine-4-carbonitrile?
The InChIKey is BZWMHUHEECWTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-13-4-3-5-15(10-13)11-18-16(12-17)6-8-19(9-7-16)14(2)20/h3-5,10,18H,6-9,11H2,1-2H3.
What are the key properties of 1-acetyl-4-[(3-methylphenyl)methylamino]piperidine-4-carbonitrile?
1-acetyl-4-[(3-methylphenyl)methylamino]piperidine-4-carbonitrile has a molecular weight of 271.36 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-[(3-methylphenyl)methylamino]piperidine-4-carbonitrile is sourced from PubChem (CID 28703076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).