3-methoxy-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile

C16H21N3O2 — CID 104848648

IUPAC3-methoxy-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile
SMILESCOc1cc(C#N)ccc1NC(C)C(=O)N1CCCCC1
InChIInChI=1S/C16H21N3O2/c1-12(16(20)19-8-4-3-5-9-19)18-14-7-6-13(11-17)10-15(14)21-2/h6-7,10,12,18H,3-5,8-9H2,1-2H3
InChIKeyALTKZQMXDGYITK-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.38
Rot. Bonds4

About 3-methoxy-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile

3-methoxy-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile (PubChem CID 104848648) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-methoxy-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile
PubChem CID104848648
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-methoxy-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile
SMILESCOc1cc(C#N)ccc1NC(C)C(=O)N1CCCCC1
InChIInChI=1S/C16H21N3O2/c1-12(16(20)19-8-4-3-5-9-19)18-14-7-6-13(11-17)10-15(14)21-2/h6-7,10,12,18H,3-5,8-9H2,1-2H3
InChIKeyALTKZQMXDGYITK-UHFFFAOYSA-N
XLogP2.38
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-carbamoyl-2-(4-cyano-2-methoxyanilino)propanamide
CID 104848768
3-methoxy-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile
CID 107467458
3-methoxy-4-(3-methylbutan-2-ylamino)benzonitrile
CID 104848054
5-fluoro-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile
CID 82016089
(2S)-2-(4,5-dimethoxy-2-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 30377089
2-(4-cyano-2-methoxyanilino)-N-pentan-2-ylpropanamide
CID 104848632
N-butyl-2-(4-cyano-2-methoxyanilino)propanamide
CID 104848711
4-(1-cyanoethylamino)-3-methoxybenzonitrile
CID 104848721
2,3-difluoro-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile
CID 107934118
4-(4-cyano-2-methoxyanilino)pentanoic acid
CID 104848343
2-bromo-N-(4-cyano-2-methoxyphenyl)propanamide
CID 107905736
N-(5-cyano-2-methoxyphenyl)-3-hydroxypiperidine-1-carboxamide
CID 49286927

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile?
The IUPAC name of 3-methoxy-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile (CID 104848648) is 3-methoxy-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile?
The canonical SMILES for 3-methoxy-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile is COc1cc(C#N)ccc1NC(C)C(=O)N1CCCCC1.
What is the InChIKey of 3-methoxy-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile?
The InChIKey is ALTKZQMXDGYITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12(16(20)19-8-4-3-5-9-19)18-14-7-6-13(11-17)10-15(14)21-2/h6-7,10,12,18H,3-5,8-9H2,1-2H3.
What are the key properties of 3-methoxy-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile?
3-methoxy-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile has a molecular weight of 287.36 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile is sourced from PubChem (CID 104848648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).