(3S)-N'-(5-chloro-2-methoxybenzoyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide

C21H22ClN3O4 — CID 9472189

IUPAC(3S)-N'-(5-chloro-2-methoxybenzoyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESCCc1ccc(N2C[C@@H](C(=O)NNC(=O)c3cc(Cl)ccc3OC)CC2=O)cc1
InChIInChI=1S/C21H22ClN3O4/c1-3-13-4-7-16(8-5-13)25-12-14(10-19(25)26)20(27)23-24-21(28)17-11-15(22)6-9-18(17)29-2/h4-9,11,14H,3,10,12H2,1-2H3,(H,23,27)(H,24,28)/t14-/m0/s1
InChIKeyJYTAIRGPRTVRQM-AWEZNQCLSA-N
MW415.88 g/mol
LogP2.73
Rot. Bonds5

About (3S)-N'-(5-chloro-2-methoxybenzoyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide

(3S)-N'-(5-chloro-2-methoxybenzoyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide (PubChem CID 9472189) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is (3S)-N'-(5-chloro-2-methoxybenzoyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-N'-(5-chloro-2-methoxybenzoyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide
PubChem CID9472189
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name(3S)-N'-(5-chloro-2-methoxybenzoyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESCCc1ccc(N2C[C@@H](C(=O)NNC(=O)c3cc(Cl)ccc3OC)CC2=O)cc1
InChIInChI=1S/C21H22ClN3O4/c1-3-13-4-7-16(8-5-13)25-12-14(10-19(25)26)20(27)23-24-21(28)17-11-15(22)6-9-18(17)29-2/h4-9,11,14H,3,10,12H2,1-2H3,(H,23,27)(H,24,28)/t14-/m0/s1
InChIKeyJYTAIRGPRTVRQM-AWEZNQCLSA-N
XLogP2.73
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-(5-chloro-2-methoxyphenyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7220393
N'-(4-ethoxy-3-methoxybenzoyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 46656734
1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113187460
N'-(2-chlorobenzoyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 51179819
N-(3,5-dichlorophenyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17081984
(3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 9399863
(3S)-N-[2-(2,4-dichlorophenyl)ethyl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 93017634
1-(4-ethylphenyl)-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 2889210
(3S)-1-(4-ethylphenyl)-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 1372393
1-(4-chlorophenyl)-N'-(4-ethoxybenzoyl)-5-oxopyrrolidine-3-carbohydrazide
CID 55835061
5-chloro-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzamide
CID 7549059
5-chloro-2-methoxy-N-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 7548591

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-(5-chloro-2-methoxybenzoyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide?
The IUPAC name of (3S)-N'-(5-chloro-2-methoxybenzoyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide (CID 9472189) is (3S)-N'-(5-chloro-2-methoxybenzoyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide.
What is the SMILES notation for (3S)-N'-(5-chloro-2-methoxybenzoyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide?
The canonical SMILES for (3S)-N'-(5-chloro-2-methoxybenzoyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide is CCc1ccc(N2C[C@@H](C(=O)NNC(=O)c3cc(Cl)ccc3OC)CC2=O)cc1.
What is the InChIKey of (3S)-N'-(5-chloro-2-methoxybenzoyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide?
The InChIKey is JYTAIRGPRTVRQM-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-3-13-4-7-16(8-5-13)25-12-14(10-19(25)26)20(27)23-24-21(28)17-11-15(22)6-9-18(17)29-2/h4-9,11,14H,3,10,12H2,1-2H3,(H,23,27)(H,24,28)/t14-/m0/s1.
What are the key properties of (3S)-N'-(5-chloro-2-methoxybenzoyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide?
(3S)-N'-(5-chloro-2-methoxybenzoyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide has a molecular weight of 415.88 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-(5-chloro-2-methoxybenzoyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide is sourced from PubChem (CID 9472189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).