N-[4-anilino-4-(3,4-dioxocyclohexa-1,5-dien-1-yl)butan-2-yl]-1-benzyl-5-oxopyrrolidine-2-carboxamide

C28H29N3O4 — CID 66645000

IUPACN-[4-anilino-4-(3,4-dioxocyclohexa-1,5-dien-1-yl)butan-2-yl]-1-benzyl-5-oxopyrrolidine-2-carboxamide
SMILESCC(CC(Nc1ccccc1)C1=CC(=O)C(=O)C=C1)NC(=O)C1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C28H29N3O4/c1-19(29-28(35)24-13-15-27(34)31(24)18-20-8-4-2-5-9-20)16-23(30-22-10-6-3-7-11-22)21-12-14-25(32)26(33)17-21/h2-12,14,17,19,23-24,30H,13,15-16,18H2,1H3,(H,29,35)
InChIKeySXDTVDYPYGPWRU-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.19
Rot. Bonds9

About N-[4-anilino-4-(3,4-dioxocyclohexa-1,5-dien-1-yl)butan-2-yl]-1-benzyl-5-oxopyrrolidine-2-carboxamide

N-[4-anilino-4-(3,4-dioxocyclohexa-1,5-dien-1-yl)butan-2-yl]-1-benzyl-5-oxopyrrolidine-2-carboxamide (PubChem CID 66645000) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is N-[4-anilino-4-(3,4-dioxocyclohexa-1,5-dien-1-yl)butan-2-yl]-1-benzyl-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-anilino-4-(3,4-dioxocyclohexa-1,5-dien-1-yl)butan-2-yl]-1-benzyl-5-oxopyrrolidine-2-carboxamide
PubChem CID66645000
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC NameN-[4-anilino-4-(3,4-dioxocyclohexa-1,5-dien-1-yl)butan-2-yl]-1-benzyl-5-oxopyrrolidine-2-carboxamide
SMILESCC(CC(Nc1ccccc1)C1=CC(=O)C(=O)C=C1)NC(=O)C1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C28H29N3O4/c1-19(29-28(35)24-13-15-27(34)31(24)18-20-8-4-2-5-9-20)16-23(30-22-10-6-3-7-11-22)21-12-14-25(32)26(33)17-21/h2-12,14,17,19,23-24,30H,13,15-16,18H2,1H3,(H,29,35)
InChIKeySXDTVDYPYGPWRU-UHFFFAOYSA-N
XLogP3.19
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-butan-2-yl-5-oxopyrrolidine-2-carboxamide
CID 110387564
(2R)-1-benzyl-5-oxo-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 7101898
1-benzyl-N-[3-methyl-1-(1,3-thiazol-2-yl)butyl]-5-oxopyrrolidine-2-carboxamide
CID 110628575
(2S)-2-[[(2R)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12043818
ethyl 3-[[(2R)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-2-hydroxy-4-phenylbutanoate
CID 66644659
1-benzyl-N-(2-methyl-3-phenylpropyl)-5-oxopyrrolidine-2-carboxamide
CID 110608606
1-benzyl-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-5-oxopyrrolidine-2-carboxamide
CID 110628701
(2S)-1-[(4-chlorophenyl)methyl]-5-oxo-N-propan-2-ylpyrrolidine-2-carboxamide
CID 100815825
(2S)-2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
CID 119238214
1-benzyl-N-(4-ethylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 110387648
2-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-N-methyl-2-oxoacetamide
CID 139335095
1-benzyl-5-oxo-N-(3-phenylbutyl)pyrrolidine-2-carboxamide
CID 110410559

Frequently Asked Questions

What is the IUPAC name of N-[4-anilino-4-(3,4-dioxocyclohexa-1,5-dien-1-yl)butan-2-yl]-1-benzyl-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of N-[4-anilino-4-(3,4-dioxocyclohexa-1,5-dien-1-yl)butan-2-yl]-1-benzyl-5-oxopyrrolidine-2-carboxamide (CID 66645000) is N-[4-anilino-4-(3,4-dioxocyclohexa-1,5-dien-1-yl)butan-2-yl]-1-benzyl-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for N-[4-anilino-4-(3,4-dioxocyclohexa-1,5-dien-1-yl)butan-2-yl]-1-benzyl-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for N-[4-anilino-4-(3,4-dioxocyclohexa-1,5-dien-1-yl)butan-2-yl]-1-benzyl-5-oxopyrrolidine-2-carboxamide is CC(CC(Nc1ccccc1)C1=CC(=O)C(=O)C=C1)NC(=O)C1CCC(=O)N1Cc1ccccc1.
What is the InChIKey of N-[4-anilino-4-(3,4-dioxocyclohexa-1,5-dien-1-yl)butan-2-yl]-1-benzyl-5-oxopyrrolidine-2-carboxamide?
The InChIKey is SXDTVDYPYGPWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-19(29-28(35)24-13-15-27(34)31(24)18-20-8-4-2-5-9-20)16-23(30-22-10-6-3-7-11-22)21-12-14-25(32)26(33)17-21/h2-12,14,17,19,23-24,30H,13,15-16,18H2,1H3,(H,29,35).
What are the key properties of N-[4-anilino-4-(3,4-dioxocyclohexa-1,5-dien-1-yl)butan-2-yl]-1-benzyl-5-oxopyrrolidine-2-carboxamide?
N-[4-anilino-4-(3,4-dioxocyclohexa-1,5-dien-1-yl)butan-2-yl]-1-benzyl-5-oxopyrrolidine-2-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-anilino-4-(3,4-dioxocyclohexa-1,5-dien-1-yl)butan-2-yl]-1-benzyl-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 66645000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).