1-butyl-N-[4-(3-ethoxypropylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide

C21H31N3O4 — CID 17153630

IUPAC1-butyl-N-[4-(3-ethoxypropylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1CC(C(=O)Nc2ccc(C(=O)NCCCOCC)cc2)CC1=O
InChIInChI=1S/C21H31N3O4/c1-3-5-12-24-15-17(14-19(24)25)21(27)23-18-9-7-16(8-10-18)20(26)22-11-6-13-28-4-2/h7-10,17H,3-6,11-15H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyJKWGHZBJVAPIDR-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.43
Rot. Bonds11

About 1-butyl-N-[4-(3-ethoxypropylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide

1-butyl-N-[4-(3-ethoxypropylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 17153630) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-butyl-N-[4-(3-ethoxypropylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[4-(3-ethoxypropylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID17153630
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name1-butyl-N-[4-(3-ethoxypropylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1CC(C(=O)Nc2ccc(C(=O)NCCCOCC)cc2)CC1=O
InChIInChI=1S/C21H31N3O4/c1-3-5-12-24-15-17(14-19(24)25)21(27)23-18-9-7-16(8-10-18)20(26)22-11-6-13-28-4-2/h7-10,17H,3-6,11-15H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyJKWGHZBJVAPIDR-UHFFFAOYSA-N
XLogP2.43
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-butyl-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 9399516
methyl 4-[[4-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoyl]amino]benzoate
CID 17153521
(3R)-N-(4-acetylphenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 9398255
1-butyl-N-[4-(dimethylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 17153547
(3S)-1-butyl-5-oxo-N-[4-(pyridin-4-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 41457449
1-butyl-N-[4-(1-methoxypropan-2-ylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 17153589
N-[4-(butan-2-ylcarbamoyl)phenyl]-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 17153541
N-(4-bromophenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 17082489
(3S)-N-(4-bromophenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 9398060
(3S)-1-butyl-N-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 27195496
N-[4-[(4-butan-2-ylphenyl)carbamoyl]phenyl]-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 17153451
N-[4-[(3-acetamidophenyl)carbamoyl]phenyl]-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 17153531

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[4-(3-ethoxypropylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-butyl-N-[4-(3-ethoxypropylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide (CID 17153630) is 1-butyl-N-[4-(3-ethoxypropylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-butyl-N-[4-(3-ethoxypropylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-butyl-N-[4-(3-ethoxypropylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide is CCCCN1CC(C(=O)Nc2ccc(C(=O)NCCCOCC)cc2)CC1=O.
What is the InChIKey of 1-butyl-N-[4-(3-ethoxypropylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is JKWGHZBJVAPIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-3-5-12-24-15-17(14-19(24)25)21(27)23-18-9-7-16(8-10-18)20(26)22-11-6-13-28-4-2/h7-10,17H,3-6,11-15H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of 1-butyl-N-[4-(3-ethoxypropylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
1-butyl-N-[4-(3-ethoxypropylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 2.43, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[4-(3-ethoxypropylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 17153630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).