(3S)-1-(4-ethylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopyrrolidine-3-carboxamide

C20H30N4O2 — CID 92765110

IUPAC(3S)-1-(4-ethylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopyrrolidine-3-carboxamide
SMILESCCc1ccc(N2CC[C@@H](C(=O)NCCN3CCN(C)CC3)C2=O)cc1
InChIInChI=1S/C20H30N4O2/c1-3-16-4-6-17(7-5-16)24-10-8-18(20(24)26)19(25)21-9-11-23-14-12-22(2)13-15-23/h4-7,18H,3,8-15H2,1-2H3,(H,21,25)/t18-/m0/s1
InChIKeyUZHOUUDTBBCOBB-SFHVURJKSA-N
MW358.49 g/mol
LogP0.97
Rot. Bonds6

About (3S)-1-(4-ethylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopyrrolidine-3-carboxamide

(3S)-1-(4-ethylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopyrrolidine-3-carboxamide (PubChem CID 92765110) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is (3S)-1-(4-ethylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-ethylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopyrrolidine-3-carboxamide
PubChem CID92765110
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name(3S)-1-(4-ethylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopyrrolidine-3-carboxamide
SMILESCCc1ccc(N2CC[C@@H](C(=O)NCCN3CCN(C)CC3)C2=O)cc1
InChIInChI=1S/C20H30N4O2/c1-3-16-4-6-17(7-5-16)24-10-8-18(20(24)26)19(25)21-9-11-23-14-12-22(2)13-15-23/h4-7,18H,3,8-15H2,1-2H3,(H,21,25)/t18-/m0/s1
InChIKeyUZHOUUDTBBCOBB-SFHVURJKSA-N
XLogP0.97
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-N-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2844150
N-(3-benzylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
CID 16072556
6-Ammonio-N-(Trifluoroacetyl)-L-Norleucyl-N-[4-(1-Methylethyl)phenyl]-L-Prolinamide
CID 445368
1-(1-Propionylpiperidin-4-yl)-3-p-tolylurea
CID 49782799
Ethyl 1-[3-oxo-3-(4-toluidino)propyl]-4-piperidinecarboxylate
CID 772564
N'-(4-methylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)oxamide
CID 3107635
3,5-Pyrazolidinedione, 4-butyl-1,2-diphenyl-, compd. with piperazine (1:1)
CID 78682
(1S,2S)-1-(dimethylcarbamoyl)-1-(4-acetamidophenyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-aminium
CID 23647704
(2S,3S)-3-(4-acetamidophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium
CID 23647706
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-1-[4-(N-methylacetamido)phenyl]-3-oxopropan-2-aminium
CID 23647708
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(N-methylacetamido)phenyl]-1-oxobutan-2-aminium
CID 23647710
1-cyclohexyl-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 16077257

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-ethylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-ethylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopyrrolidine-3-carboxamide (CID 92765110) is (3S)-1-(4-ethylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-ethylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-ethylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopyrrolidine-3-carboxamide is CCc1ccc(N2CC[C@@H](C(=O)NCCN3CCN(C)CC3)C2=O)cc1.
What is the InChIKey of (3S)-1-(4-ethylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopyrrolidine-3-carboxamide?
The InChIKey is UZHOUUDTBBCOBB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-3-16-4-6-17(7-5-16)24-10-8-18(20(24)26)19(25)21-9-11-23-14-12-22(2)13-15-23/h4-7,18H,3,8-15H2,1-2H3,(H,21,25)/t18-/m0/s1.
What are the key properties of (3S)-1-(4-ethylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopyrrolidine-3-carboxamide?
(3S)-1-(4-ethylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopyrrolidine-3-carboxamide has a molecular weight of 358.49 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-ethylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 92765110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).