N-[(4-bromophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

C23H27BrN2O4 — CID 112790138

IUPACN-[(4-bromophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CCN2CC(C(=O)N(C)Cc3ccc(Br)cc3)CC2=O)cc1OC
InChIInChI=1S/C23H27BrN2O4/c1-25(14-17-4-7-19(24)8-5-17)23(28)18-13-22(27)26(15-18)11-10-16-6-9-20(29-2)21(12-16)30-3/h4-9,12,18H,10-11,13-15H2,1-3H3
InChIKeyAHXCLHGTKRMNRV-UHFFFAOYSA-N
MW475.38 g/mol
LogP3.52
Rot. Bonds8

About N-[(4-bromophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

N-[(4-bromophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 112790138) has the molecular formula C23H27BrN2O4 and a molecular weight of 475.38 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID112790138
Molecular FormulaC23H27BrN2O4
Molecular Weight475.38 g/mol
Exact Mass474.12
IUPAC NameN-[(4-bromophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CCN2CC(C(=O)N(C)Cc3ccc(Br)cc3)CC2=O)cc1OC
InChIInChI=1S/C23H27BrN2O4/c1-25(14-17-4-7-19(24)8-5-17)23(28)18-13-22(27)26(15-18)11-10-16-6-9-20(29-2)21(12-16)30-3/h4-9,12,18H,10-11,13-15H2,1-3H3
InChIKeyAHXCLHGTKRMNRV-UHFFFAOYSA-N
XLogP3.52
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 4963915
1-[2-(3,4-dimethoxyphenyl)ethyl]-N,N-bis(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 55348796
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide
CID 60588943
(3R)-N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 129490702
2-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]-ethylamino]acetic acid
CID 119206525
(3R)-N-(4-bromo-2-fluorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 41226879
(3R)-N-[3-[benzyl(methyl)amino]propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 51868854
N-[3-[benzyl(methyl)amino]propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 43052709
N-benzyl-1-[2-(3-chlorophenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 113185793
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51154053
(3S)-N-(4-bromo-3-methylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 2403428
methyl 1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693183

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide (CID 112790138) is N-[(4-bromophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide is COc1ccc(CCN2CC(C(=O)N(C)Cc3ccc(Br)cc3)CC2=O)cc1OC.
What is the InChIKey of N-[(4-bromophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is AHXCLHGTKRMNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O4/c1-25(14-17-4-7-19(24)8-5-17)23(28)18-13-22(27)26(15-18)11-10-16-6-9-20(29-2)21(12-16)30-3/h4-9,12,18H,10-11,13-15H2,1-3H3.
What are the key properties of N-[(4-bromophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
N-[(4-bromophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 475.38 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 112790138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).