1-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(2,2-diethoxyethyl)urea

C17H24ClN3O4 — CID 43970438

IUPAC1-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(2,2-diethoxyethyl)urea
SMILESCCOC(CNC(=O)NC1CC(=O)N(c2ccc(Cl)cc2)C1)OCC
InChIInChI=1S/C17H24ClN3O4/c1-3-24-16(25-4-2)10-19-17(23)20-13-9-15(22)21(11-13)14-7-5-12(18)6-8-14/h5-8,13,16H,3-4,9-11H2,1-2H3,(H2,19,20,23)
InChIKeyVVJHCPKLYWPPAR-UHFFFAOYSA-N
MW369.85 g/mol
LogP2.14
Rot. Bonds8

About 1-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(2,2-diethoxyethyl)urea

1-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(2,2-diethoxyethyl)urea (PubChem CID 43970438) has the molecular formula C17H24ClN3O4 and a molecular weight of 369.85 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(2,2-diethoxyethyl)urea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(2,2-diethoxyethyl)urea
PubChem CID43970438
Molecular FormulaC17H24ClN3O4
Molecular Weight369.85 g/mol
Exact Mass369.15
IUPAC Name1-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(2,2-diethoxyethyl)urea
SMILESCCOC(CNC(=O)NC1CC(=O)N(c2ccc(Cl)cc2)C1)OCC
InChIInChI=1S/C17H24ClN3O4/c1-3-24-16(25-4-2)10-19-17(23)20-13-9-15(22)21(11-13)14-7-5-12(18)6-8-14/h5-8,13,16H,3-4,9-11H2,1-2H3,(H2,19,20,23)
InChIKeyVVJHCPKLYWPPAR-UHFFFAOYSA-N
XLogP2.14
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-diethoxyethyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543184
1-(2,2-dimethoxyethyl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7545984
1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(2-hydroxyethyl)urea
CID 7548798
1-[(4-chlorophenyl)methyl]-3-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564309
1-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylpropyl)urea
CID 7545857
1-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-[(2-methoxyphenyl)methyl]urea
CID 7548992
1-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(1-hydroxybutan-2-yl)urea
CID 43970430
1-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 43970451
1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 7549043
1-(2,2-dimethoxyethyl)-3-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7244411
1-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(4-ethylphenyl)urea
CID 18564502
1-[(4-chlorophenyl)methyl]-3-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215724

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(2,2-diethoxyethyl)urea?
The IUPAC name of 1-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(2,2-diethoxyethyl)urea (CID 43970438) is 1-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(2,2-diethoxyethyl)urea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(2,2-diethoxyethyl)urea?
The canonical SMILES for 1-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(2,2-diethoxyethyl)urea is CCOC(CNC(=O)NC1CC(=O)N(c2ccc(Cl)cc2)C1)OCC.
What is the InChIKey of 1-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(2,2-diethoxyethyl)urea?
The InChIKey is VVJHCPKLYWPPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O4/c1-3-24-16(25-4-2)10-19-17(23)20-13-9-15(22)21(11-13)14-7-5-12(18)6-8-14/h5-8,13,16H,3-4,9-11H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(2,2-diethoxyethyl)urea?
1-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(2,2-diethoxyethyl)urea has a molecular weight of 369.85 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(2,2-diethoxyethyl)urea is sourced from PubChem (CID 43970438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).