1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea

C17H25N3O2 — CID 43969554

IUPAC1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCCCCNC(=O)NC1CC(=O)N(c2ccc(C)c(C)c2)C1
InChIInChI=1S/C17H25N3O2/c1-4-5-8-18-17(22)19-14-10-16(21)20(11-14)15-7-6-12(2)13(3)9-15/h6-7,9,14H,4-5,8,10-11H2,1-3H3,(H2,18,19,22)
InChIKeyUPWGPJFEFDFFBW-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.51
Rot. Bonds5

About 1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea

1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 43969554) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID43969554
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCCCCNC(=O)NC1CC(=O)N(c2ccc(C)c(C)c2)C1
InChIInChI=1S/C17H25N3O2/c1-4-5-8-18-17(22)19-14-10-16(21)20(11-14)15-7-6-12(2)13(3)9-15/h6-7,9,14H,4-5,8,10-11H2,1-3H3,(H2,18,19,22)
InChIKeyUPWGPJFEFDFFBW-UHFFFAOYSA-N
XLogP2.51
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-pentylurea
CID 7543385
1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea
CID 43969662
1-(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969553
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]urea
CID 7543761
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methoxyethyl)urea
CID 7215063
1-butyl-3-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513301
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylpropyl)urea
CID 7543099
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylpropyl)urea
CID 7543097
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ylpropyl)urea
CID 7543240
1-(2,2-diethoxyethyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543184
1-[(2S)-butan-2-yl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543103
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[(4-fluorophenyl)methyl]urea
CID 7543292

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea (CID 43969554) is 1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea is CCCCNC(=O)NC1CC(=O)N(c2ccc(C)c(C)c2)C1.
What is the InChIKey of 1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is UPWGPJFEFDFFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-4-5-8-18-17(22)19-14-10-16(21)20(11-14)15-7-6-12(2)13(3)9-15/h6-7,9,14H,4-5,8,10-11H2,1-3H3,(H2,18,19,22).
What are the key properties of 1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 303.41 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 43969554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).