1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-pentylurea

C18H27N3O2 — CID 7543385

IUPAC1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-pentylurea
SMILESCCCCCNC(=O)N[C@H]1CC(=O)N(c2ccc(C)c(C)c2)C1
InChIInChI=1S/C18H27N3O2/c1-4-5-6-9-19-18(23)20-15-11-17(22)21(12-15)16-8-7-13(2)14(3)10-16/h7-8,10,15H,4-6,9,11-12H2,1-3H3,(H2,19,20,23)/t15-/m0/s1
InChIKeyPEFQIGJLIQBZCN-HNNXBMFYSA-N
MW317.43 g/mol
LogP2.90
Rot. Bonds6

About 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-pentylurea

1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-pentylurea (PubChem CID 7543385) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-pentylurea.

Molecular Properties

Compound Name1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-pentylurea
PubChem CID7543385
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-pentylurea
SMILESCCCCCNC(=O)N[C@H]1CC(=O)N(c2ccc(C)c(C)c2)C1
InChIInChI=1S/C18H27N3O2/c1-4-5-6-9-19-18(23)20-15-11-17(22)21(12-15)16-8-7-13(2)14(3)10-16/h7-8,10,15H,4-6,9,11-12H2,1-3H3,(H2,19,20,23)/t15-/m0/s1
InChIKeyPEFQIGJLIQBZCN-HNNXBMFYSA-N
XLogP2.90
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.90
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-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969554
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-[(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-butyl-3-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513301
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-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-pentylurea?
The IUPAC name of 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-pentylurea (CID 7543385) is 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-pentylurea.
What is the SMILES notation for 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-pentylurea?
The canonical SMILES for 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-pentylurea is CCCCCNC(=O)N[C@H]1CC(=O)N(c2ccc(C)c(C)c2)C1.
What is the InChIKey of 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-pentylurea?
The InChIKey is PEFQIGJLIQBZCN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-4-5-6-9-19-18(23)20-15-11-17(22)21(12-15)16-8-7-13(2)14(3)10-16/h7-8,10,15H,4-6,9,11-12H2,1-3H3,(H2,19,20,23)/t15-/m0/s1.
What are the key properties of 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-pentylurea?
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-pentylurea has a molecular weight of 317.43 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-pentylurea is sourced from PubChem (CID 7543385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).