1-(5-chloro-2-methoxyphenyl)-N-[(3-cyanophenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

C21H20ClN3O3 — CID 55579461

IUPAC1-(5-chloro-2-methoxyphenyl)-N-[(3-cyanophenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(Cl)cc1N1CC(C(=O)N(C)Cc2cccc(C#N)c2)CC1=O
InChIInChI=1S/C21H20ClN3O3/c1-24(12-15-5-3-4-14(8-15)11-23)21(27)16-9-20(26)25(13-16)18-10-17(22)6-7-19(18)28-2/h3-8,10,16H,9,12-13H2,1-2H3
InChIKeyLOXCDYONCDCAAM-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.23
Rot. Bonds5

About 1-(5-chloro-2-methoxyphenyl)-N-[(3-cyanophenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

1-(5-chloro-2-methoxyphenyl)-N-[(3-cyanophenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 55579461) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-N-[(3-cyanophenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-N-[(3-cyanophenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID55579461
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name1-(5-chloro-2-methoxyphenyl)-N-[(3-cyanophenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(Cl)cc1N1CC(C(=O)N(C)Cc2cccc(C#N)c2)CC1=O
InChIInChI=1S/C21H20ClN3O3/c1-24(12-15-5-3-4-14(8-15)11-23)21(27)16-9-20(26)25(13-16)18-10-17(22)6-7-19(18)28-2/h3-8,10,16H,9,12-13H2,1-2H3
InChIKeyLOXCDYONCDCAAM-UHFFFAOYSA-N
XLogP3.23
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-cyanophenyl)methyl]-1-(2-fluoro-4-methylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 86929622
(3R)-1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 31151033
(4-cyano-2-methoxyphenyl) 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55330205
1-(5-chloro-2-methoxyphenyl)-N-methoxy-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 51148983
(3S)-1-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 9449928
1-(5-chloro-2-methoxyphenyl)-N-ethyl-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 55594663
1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46566218
2-[[1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-ethylamino]acetic acid
CID 119206435
N-[(4-cyanophenyl)methyl]-1-(4-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 134004309
N-benzyl-1-(4-chlorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 17082168
(3R)-1-(5-chloro-2-methoxyphenyl)-N-(3-cyanothiophen-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 9167011
(3R)-1-(5-chloro-2-methoxyphenyl)-N-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9004503

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-N-[(3-cyanophenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-N-[(3-cyanophenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide (CID 55579461) is 1-(5-chloro-2-methoxyphenyl)-N-[(3-cyanophenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-N-[(3-cyanophenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-N-[(3-cyanophenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide is COc1ccc(Cl)cc1N1CC(C(=O)N(C)Cc2cccc(C#N)c2)CC1=O.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-N-[(3-cyanophenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is LOXCDYONCDCAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-24(12-15-5-3-4-14(8-15)11-23)21(27)16-9-20(26)25(13-16)18-10-17(22)6-7-19(18)28-2/h3-8,10,16H,9,12-13H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-N-[(3-cyanophenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
1-(5-chloro-2-methoxyphenyl)-N-[(3-cyanophenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 397.86 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-N-[(3-cyanophenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55579461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).