(2S)-N-[3-chloro-4-(propan-2-ylcarbamoyl)phenyl]-2-ethyl-2,5-dihydropyrrole-1-carboxamide

C17H22ClN3O2 — CID 97444443

IUPAC(2S)-N-[3-chloro-4-(propan-2-ylcarbamoyl)phenyl]-2-ethyl-2,5-dihydropyrrole-1-carboxamide
SMILESCC[C@H]1C=CCN1C(=O)Nc1ccc(C(=O)NC(C)C)c(Cl)c1
InChIInChI=1S/C17H22ClN3O2/c1-4-13-6-5-9-21(13)17(23)20-12-7-8-14(15(18)10-12)16(22)19-11(2)3/h5-8,10-11,13H,4,9H2,1-3H3,(H,19,22)(H,20,23)/t13-/m0/s1
InChIKeyFYZAEYYYEMBVQJ-ZDUSSCGKSA-N
MW335.84 g/mol
LogP3.66
Rot. Bonds4

About (2S)-N-[3-chloro-4-(propan-2-ylcarbamoyl)phenyl]-2-ethyl-2,5-dihydropyrrole-1-carboxamide

(2S)-N-[3-chloro-4-(propan-2-ylcarbamoyl)phenyl]-2-ethyl-2,5-dihydropyrrole-1-carboxamide (PubChem CID 97444443) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is (2S)-N-[3-chloro-4-(propan-2-ylcarbamoyl)phenyl]-2-ethyl-2,5-dihydropyrrole-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-chloro-4-(propan-2-ylcarbamoyl)phenyl]-2-ethyl-2,5-dihydropyrrole-1-carboxamide
PubChem CID97444443
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Name(2S)-N-[3-chloro-4-(propan-2-ylcarbamoyl)phenyl]-2-ethyl-2,5-dihydropyrrole-1-carboxamide
SMILESCC[C@H]1C=CCN1C(=O)Nc1ccc(C(=O)NC(C)C)c(Cl)c1
InChIInChI=1S/C17H22ClN3O2/c1-4-13-6-5-9-21(13)17(23)20-12-7-8-14(15(18)10-12)16(22)19-11(2)3/h5-8,10-11,13H,4,9H2,1-3H3,(H,19,22)(H,20,23)/t13-/m0/s1
InChIKeyFYZAEYYYEMBVQJ-ZDUSSCGKSA-N
XLogP3.66
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[3-chloro-4-(propan-2-ylcarbamoyl)phenyl]-2-ethyl-2,5-dihydropyrrole-1-carboxamide
CID 97444442
(2R)-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-ethyl-2,5-dihydropyrrole-1-carboxamide
CID 97444484
2-chloro-4-[2-[cyclohexyl(methyl)amino]propanoylamino]-N-ethylbenzamide
CID 131915716
(2S)-2-ethyl-N-(2-methyl-3-pyrrolidin-1-ylphenyl)-2,5-dihydropyrrole-1-carboxamide
CID 97437690
(2R,5S)-N-(4-carbamoyl-3-chlorophenyl)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide
CID 100910480
2-chloro-4-(2-methylpropanoylamino)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 70805291
N-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide
CID 102785989
(1R)-N-(3-chloro-4-fluorophenyl)-1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 92703589
2-chloro-4-(diethylcarbamoylamino)-N-methylbenzamide
CID 47325825
1-N-(4-chlorophenyl)-2-N-propan-2-ylpyrrolidine-1,2-dicarboxamide
CID 3219672
2-chloro-N-methyl-4-(3-methylbutan-2-ylcarbamoylamino)benzamide
CID 47325828
2-chloro-N-ethyl-4-[[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]carbamoylamino]benzamide
CID 72893414

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-chloro-4-(propan-2-ylcarbamoyl)phenyl]-2-ethyl-2,5-dihydropyrrole-1-carboxamide?
The IUPAC name of (2S)-N-[3-chloro-4-(propan-2-ylcarbamoyl)phenyl]-2-ethyl-2,5-dihydropyrrole-1-carboxamide (CID 97444443) is (2S)-N-[3-chloro-4-(propan-2-ylcarbamoyl)phenyl]-2-ethyl-2,5-dihydropyrrole-1-carboxamide.
What is the SMILES notation for (2S)-N-[3-chloro-4-(propan-2-ylcarbamoyl)phenyl]-2-ethyl-2,5-dihydropyrrole-1-carboxamide?
The canonical SMILES for (2S)-N-[3-chloro-4-(propan-2-ylcarbamoyl)phenyl]-2-ethyl-2,5-dihydropyrrole-1-carboxamide is CC[C@H]1C=CCN1C(=O)Nc1ccc(C(=O)NC(C)C)c(Cl)c1.
What is the InChIKey of (2S)-N-[3-chloro-4-(propan-2-ylcarbamoyl)phenyl]-2-ethyl-2,5-dihydropyrrole-1-carboxamide?
The InChIKey is FYZAEYYYEMBVQJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-4-13-6-5-9-21(13)17(23)20-12-7-8-14(15(18)10-12)16(22)19-11(2)3/h5-8,10-11,13H,4,9H2,1-3H3,(H,19,22)(H,20,23)/t13-/m0/s1.
What are the key properties of (2S)-N-[3-chloro-4-(propan-2-ylcarbamoyl)phenyl]-2-ethyl-2,5-dihydropyrrole-1-carboxamide?
(2S)-N-[3-chloro-4-(propan-2-ylcarbamoyl)phenyl]-2-ethyl-2,5-dihydropyrrole-1-carboxamide has a molecular weight of 335.84 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-chloro-4-(propan-2-ylcarbamoyl)phenyl]-2-ethyl-2,5-dihydropyrrole-1-carboxamide is sourced from PubChem (CID 97444443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).