N-(2-cyanoethyl)-2-[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]-N-methylacetamide

C16H23N3O2 — CID 94157322

IUPACN-(2-cyanoethyl)-2-[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]-N-methylacetamide
SMILESCOc1ccccc1[C@H](C)N(C)CC(=O)N(C)CCC#N
InChIInChI=1S/C16H23N3O2/c1-13(14-8-5-6-9-15(14)21-4)19(3)12-16(20)18(2)11-7-10-17/h5-6,8-9,13H,7,11-12H2,1-4H3/t13-/m0/s1
InChIKeyCSGQRRUINMNHJF-ZDUSSCGKSA-N
MW289.38 g/mol
LogP2.06
Rot. Bonds7

About N-(2-cyanoethyl)-2-[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]-N-methylacetamide

N-(2-cyanoethyl)-2-[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]-N-methylacetamide (PubChem CID 94157322) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]-N-methylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]-N-methylacetamide
PubChem CID94157322
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC NameN-(2-cyanoethyl)-2-[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]-N-methylacetamide
SMILESCOc1ccccc1[C@H](C)N(C)CC(=O)N(C)CCC#N
InChIInChI=1S/C16H23N3O2/c1-13(14-8-5-6-9-15(14)21-4)19(3)12-16(20)18(2)11-7-10-17/h5-6,8-9,13H,7,11-12H2,1-4H3/t13-/m0/s1
InChIKeyCSGQRRUINMNHJF-ZDUSSCGKSA-N
XLogP2.06
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-chlorophenyl)ethyl-methylamino]-N-(2-cyanoethyl)-N-methylacetamide
CID 60965369
ethyl 2-[[(1R)-1-(2-methoxyphenyl)ethyl]-methylamino]acetate
CID 94157373
N-(2,6-dimethylphenyl)-2-[[2-[1-(2-methoxyphenyl)ethyl-methylamino]acetyl]-methylamino]acetamide
CID 55628358
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[(1R)-1-(2-methoxyphenyl)ethyl]-methylamino]acetamide
CID 94874080
3-[[2-amino-1-(2-methoxyphenyl)propyl]-methylamino]propanenitrile
CID 55022271
N-(2-cyanoethyl)-N-methyl-2-[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]acetamide
CID 55412917
N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-methylprop-2-yn-1-amine
CID 94407176
(1R)-N-ethyl-1-(2-methoxyphenyl)-N-methylethanamine
CID 118327627
N-(2-cyanoethyl)-2-[1-cyanopropan-2-yl(methyl)amino]-N-methylacetamide
CID 55219777
N-(2,6-dimethylphenyl)-2-[1-(2-methoxyphenyl)ethyl-methylamino]acetamide
CID 86931156
3-[1-(2-methoxyphenyl)propan-2-yl-methylamino]propanenitrile
CID 65487029
N,N-bis(2-cyanoethyl)-2-(2-methoxyphenyl)sulfanylacetamide
CID 51095132

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]-N-methylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]-N-methylacetamide (CID 94157322) is N-(2-cyanoethyl)-2-[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]-N-methylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]-N-methylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]-N-methylacetamide is COc1ccccc1[C@H](C)N(C)CC(=O)N(C)CCC#N.
What is the InChIKey of N-(2-cyanoethyl)-2-[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]-N-methylacetamide?
The InChIKey is CSGQRRUINMNHJF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-13(14-8-5-6-9-15(14)21-4)19(3)12-16(20)18(2)11-7-10-17/h5-6,8-9,13H,7,11-12H2,1-4H3/t13-/m0/s1.
What are the key properties of N-(2-cyanoethyl)-2-[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]-N-methylacetamide?
N-(2-cyanoethyl)-2-[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]-N-methylacetamide has a molecular weight of 289.38 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]-N-methylacetamide is sourced from PubChem (CID 94157322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).