4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]benzonitrile

C17H23N3O — CID 43747785

IUPAC4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]benzonitrile
SMILESCC(C)C(=O)N1CCC(NCc2ccc(C#N)cc2)CC1
InChIInChI=1S/C17H23N3O/c1-13(2)17(21)20-9-7-16(8-10-20)19-12-15-5-3-14(11-18)4-6-15/h3-6,13,16,19H,7-10,12H2,1-2H3
InChIKeyXNBNTIHPLGGBMF-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.29
Rot. Bonds4

About 4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]benzonitrile

4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]benzonitrile (PubChem CID 43747785) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]benzonitrile
PubChem CID43747785
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]benzonitrile
SMILESCC(C)C(=O)N1CCC(NCc2ccc(C#N)cc2)CC1
InChIInChI=1S/C17H23N3O/c1-13(2)17(21)20-9-7-16(8-10-20)19-12-15-5-3-14(11-18)4-6-15/h3-6,13,16,19H,7-10,12H2,1-2H3
InChIKeyXNBNTIHPLGGBMF-UHFFFAOYSA-N
XLogP2.29
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(4-ethylphenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 43434832
2-methyl-1-[4-[(4-methylsulfanylphenyl)methylamino]piperidin-1-yl]propan-1-one
CID 43434835
2-[(4-cyanophenyl)methylsulfanyl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]acetamide
CID 55740120
1-[4-(furan-3-ylmethylamino)piperidin-1-yl]-2-methylpropan-1-one
CID 63000805
4-[[(1-cyclopropylpiperidin-4-yl)amino]methyl]benzonitrile
CID 43747011
1-[4-[(3-fluorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 43434840
4-[[(1-methylazepan-4-yl)amino]methyl]benzonitrile
CID 65070687
1-[4-[(2,6-dichlorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 43434834
1-[4-[(5-chloro-2-fluorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 115761707
4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]benzonitrile
CID 79032302
1-[4-[(2-hydroxy-5-methylphenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 63324768
1-[4-[(5-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 103948101

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]benzonitrile (CID 43747785) is 4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]benzonitrile is CC(C)C(=O)N1CCC(NCc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]benzonitrile?
The InChIKey is XNBNTIHPLGGBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-13(2)17(21)20-9-7-16(8-10-20)19-12-15-5-3-14(11-18)4-6-15/h3-6,13,16,19H,7-10,12H2,1-2H3.
What are the key properties of 4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]benzonitrile?
4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]benzonitrile has a molecular weight of 285.39 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 43747785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).