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

C21H22ClN3O5 — CID 46566218

IUPAC1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(Cl)cc1N1CC(C(=O)N(C)C(C)c2cccc([N+](=O)[O-])c2)CC1=O
InChIInChI=1S/C21H22ClN3O5/c1-13(14-5-4-6-17(9-14)25(28)29)23(2)21(27)15-10-20(26)24(12-15)18-11-16(22)7-8-19(18)30-3/h4-9,11,13,15H,10,12H2,1-3H3
InChIKeyVZOIXNMKICAEFF-UHFFFAOYSA-N
MW431.88 g/mol
LogP3.83
Rot. Bonds6

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

1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 46566218) has the molecular formula C21H22ClN3O5 and a molecular weight of 431.88 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID46566218
Molecular FormulaC21H22ClN3O5
Molecular Weight431.88 g/mol
Exact Mass431.12
IUPAC Name1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(Cl)cc1N1CC(C(=O)N(C)C(C)c2cccc([N+](=O)[O-])c2)CC1=O
InChIInChI=1S/C21H22ClN3O5/c1-13(14-5-4-6-17(9-14)25(28)29)23(2)21(27)15-10-20(26)24(12-15)18-11-16(22)7-8-19(18)30-3/h4-9,11,13,15H,10,12H2,1-3H3
InChIKeyVZOIXNMKICAEFF-UHFFFAOYSA-N
XLogP3.83
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(2-bromophenyl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 51935716
1-(5-chloro-2-methoxyphenyl)-N-methoxy-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 51148983
(3R)-1-(2-methoxy-5-nitrophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075980
5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51233148
1-(5-chloro-2-methoxyphenyl)-N-[(3-cyanophenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 55579461
2-(2,4-dichlorophenoxy)-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 16960543
(3R)-1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 31151033
(3S)-N-(4-chlorophenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056567
(5-fluoro-2-nitrophenyl) 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55333729
1-(5-chloro-2-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 112831062
2-[[1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-ethylamino]acetic acid
CID 119206435
(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-methyl-N-[1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (CID 46566218) is 1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is COc1ccc(Cl)cc1N1CC(C(=O)N(C)C(C)c2cccc([N+](=O)[O-])c2)CC1=O.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is VZOIXNMKICAEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5/c1-13(14-5-4-6-17(9-14)25(28)29)23(2)21(27)15-10-20(26)24(12-15)18-11-16(22)7-8-19(18)30-3/h4-9,11,13,15H,10,12H2,1-3H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 431.88 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 46566218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).