4-[[methyl-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]amino]methyl]benzonitrile

C17H23N3O — CID 94104022

IUPAC4-[[methyl-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]amino]methyl]benzonitrile
SMILESC[C@@H]1CCCN(C(=O)CN(C)Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C17H23N3O/c1-14-4-3-9-20(11-14)17(21)13-19(2)12-16-7-5-15(10-18)6-8-16/h5-8,14H,3-4,9,11-13H2,1-2H3/t14-/m1/s1
InChIKeyFJHIEPIEJZBNLC-CQSZACIVSA-N
MW285.39 g/mol
LogP2.25
Rot. Bonds4

About 4-[[methyl-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]amino]methyl]benzonitrile

4-[[methyl-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]amino]methyl]benzonitrile (PubChem CID 94104022) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-[[methyl-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[methyl-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]amino]methyl]benzonitrile
PubChem CID94104022
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name4-[[methyl-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]amino]methyl]benzonitrile
SMILESC[C@@H]1CCCN(C(=O)CN(C)Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C17H23N3O/c1-14-4-3-9-20(11-14)17(21)13-19(2)12-16-7-5-15(10-18)6-8-16/h5-8,14H,3-4,9,11-13H2,1-2H3/t14-/m1/s1
InChIKeyFJHIEPIEJZBNLC-CQSZACIVSA-N
XLogP2.25
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(4-methylazepan-1-yl)-2-oxoethyl]benzonitrile
CID 62403502
4-[[methyl-(3-morpholin-4-yl-3-oxopropyl)amino]methyl]benzonitrile
CID 56796714
2-[butyl(methyl)amino]-1-(3-methylpiperidin-1-yl)ethanone
CID 109006116
2-(dimethylamino)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 131045839
2-[(4-cyanophenyl)methyl-methylamino]-N-propan-2-ylacetamide
CID 8912475
methyl 2-[methyl-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]acetate
CID 60698117
4-[[[2-(azetidin-1-yl)-2-oxoethyl]-methylamino]methyl]benzoic acid
CID 54886018
2-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(azepan-1-yl)ethanone
CID 60922094
4-[[1-(2-aminoacetyl)piperidin-3-yl]sulfanylmethyl]benzonitrile
CID 84755257
2-[5-hydroxypentyl(methyl)amino]-1-(3-methylpiperidin-1-yl)ethanone
CID 107203920
N,N-dimethyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 110674517
2-fluoro-5-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile
CID 103758318

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[methyl-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]amino]methyl]benzonitrile (CID 94104022) is 4-[[methyl-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[methyl-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[methyl-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]amino]methyl]benzonitrile is C[C@@H]1CCCN(C(=O)CN(C)Cc2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[[methyl-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]amino]methyl]benzonitrile?
The InChIKey is FJHIEPIEJZBNLC-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23N3O/c1-14-4-3-9-20(11-14)17(21)13-19(2)12-16-7-5-15(10-18)6-8-16/h5-8,14H,3-4,9,11-13H2,1-2H3/t14-/m1/s1.
What are the key properties of 4-[[methyl-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]amino]methyl]benzonitrile?
4-[[methyl-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]amino]methyl]benzonitrile has a molecular weight of 285.39 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 94104022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).