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

C16H21N3O2 — CID 107467458

IUPAC3-methoxy-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile
SMILESCOc1cccc(C#N)c1NC(C)C(=O)N1CCCCC1
InChIInChI=1S/C16H21N3O2/c1-12(16(20)19-9-4-3-5-10-19)18-15-13(11-17)7-6-8-14(15)21-2/h6-8,12,18H,3-5,9-10H2,1-2H3
InChIKeyDCUFGOOWRGITRU-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.38
Rot. Bonds4

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

3-methoxy-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile (PubChem CID 107467458) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-methoxy-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-methoxy-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile
PubChem CID107467458
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-methoxy-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile
SMILESCOc1cccc(C#N)c1NC(C)C(=O)N1CCCCC1
InChIInChI=1S/C16H21N3O2/c1-12(16(20)19-9-4-3-5-10-19)18-15-13(11-17)7-6-8-14(15)21-2/h6-8,12,18H,3-5,9-10H2,1-2H3
InChIKeyDCUFGOOWRGITRU-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-(2-cyano-6-methoxyphenyl)azepane-1-carboxamide
CID 107467260
2-amino-3-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]benzonitrile
CID 104717053
3-methoxy-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile
CID 104848648
2-[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]phenoxy]benzonitrile
CID 47072913
2-(2-cyano-6-methoxyanilino)-N-(2-methylpropyl)propanamide
CID 107467514
5-fluoro-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile
CID 82016089
2-(3-methoxyanilino)-1-piperidin-1-ylpropan-1-one
CID 43083385
2,3-difluoro-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile
CID 107934118
4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-chlorobenzonitrile
CID 43348090
5-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-fluorobenzonitrile
CID 62316286
2-fluoro-3-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]benzonitrile
CID 107114790
2-[(2-hydroxy-3-methoxyphenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 60931889

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile?
The IUPAC name of 3-methoxy-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile (CID 107467458) is 3-methoxy-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-methoxy-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile?
The canonical SMILES for 3-methoxy-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile is COc1cccc(C#N)c1NC(C)C(=O)N1CCCCC1.
What is the InChIKey of 3-methoxy-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile?
The InChIKey is DCUFGOOWRGITRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12(16(20)19-9-4-3-5-10-19)18-15-13(11-17)7-6-8-14(15)21-2/h6-8,12,18H,3-5,9-10H2,1-2H3.
What are the key properties of 3-methoxy-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile?
3-methoxy-2-[(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-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile is sourced from PubChem (CID 107467458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).