N-[2-(4-aminophenyl)ethyl]-2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide

C20H22ClN3O2 — CID 119548591

IUPACN-[2-(4-aminophenyl)ethyl]-2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN1C(=O)CC(C(=O)NCCc2ccc(N)cc2)C1c1cccc(Cl)c1
InChIInChI=1S/C20H22ClN3O2/c1-24-18(25)12-17(19(24)14-3-2-4-15(21)11-14)20(26)23-10-9-13-5-7-16(22)8-6-13/h2-8,11,17,19H,9-10,12,22H2,1H3,(H,23,26)
InChIKeyJFASBZZYVXHCQD-UHFFFAOYSA-N
MW371.87 g/mol
LogP2.80
Rot. Bonds5

About N-[2-(4-aminophenyl)ethyl]-2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide

N-[2-(4-aminophenyl)ethyl]-2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 119548591) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID119548591
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC NameN-[2-(4-aminophenyl)ethyl]-2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN1C(=O)CC(C(=O)NCCc2ccc(N)cc2)C1c1cccc(Cl)c1
InChIInChI=1S/C20H22ClN3O2/c1-24-18(25)12-17(19(24)14-3-2-4-15(21)11-14)20(26)23-10-9-13-5-7-16(22)8-6-13/h2-8,11,17,19H,9-10,12,22H2,1H3,(H,23,26)
InChIKeyJFASBZZYVXHCQD-UHFFFAOYSA-N
XLogP2.80
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119177320
N-(2-amino-2-methylpropyl)-2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 119628158
4-[[[2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 119165542
2-(3-chlorophenyl)-1-methyl-5-oxo-N-(3-piperazin-1-ylpropyl)pyrrolidine-3-carboxamide
CID 119392607
(2R,3S)-2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 95242214
(2S,3S)-2-(3-chlorophenyl)-1-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 97317115
(2R,3S)-2-(3-chlorophenyl)-1-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 97317117
(2S,3S)-2-(3-chlorophenyl)-1-methyl-5-oxo-N'-pyrimidin-2-ylpyrrolidine-3-carbohydrazide
CID 95628484
cis-(1R,3S)-3-[[2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120679019
cis-(1S,3R)-3-[[2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676976
(2S,3S)-N-butyl-2-(3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 95740531
3-[2-[[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]ethyl]benzoic acid
CID 120535485

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide (CID 119548591) is N-[2-(4-aminophenyl)ethyl]-2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide is CN1C(=O)CC(C(=O)NCCc2ccc(N)cc2)C1c1cccc(Cl)c1.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is JFASBZZYVXHCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c1-24-18(25)12-17(19(24)14-3-2-4-15(21)11-14)20(26)23-10-9-13-5-7-16(22)8-6-13/h2-8,11,17,19H,9-10,12,22H2,1H3,(H,23,26).
What are the key properties of N-[2-(4-aminophenyl)ethyl]-2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide?
N-[2-(4-aminophenyl)ethyl]-2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 371.87 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 119548591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).