1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea

C19H24FN3O2 — CID 18564424

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
SMILESO=C(NCCC1=CCCCC1)NC1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C19H24FN3O2/c20-15-6-8-17(9-7-15)23-13-16(12-18(23)24)22-19(25)21-11-10-14-4-2-1-3-5-14/h4,6-9,16H,1-3,5,10-13H2,(H2,21,22,25)
InChIKeyNCMITQKXHQZWLL-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.12
Rot. Bonds5

About 1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea

1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 18564424) has the molecular formula C19H24FN3O2 and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID18564424
Molecular FormulaC19H24FN3O2
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
SMILESO=C(NCCC1=CCCCC1)NC1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C19H24FN3O2/c20-15-6-8-17(9-7-15)23-13-16(12-18(23)24)22-19(25)21-11-10-14-4-2-1-3-5-14/h4,6-9,16H,1-3,5,10-13H2,(H2,21,22,25)
InChIKeyNCMITQKXHQZWLL-UHFFFAOYSA-N
XLogP3.12
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543261
1-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(3-hydroxypropyl)urea
CID 43970296
1-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 7548425
1-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 7215734
1-[3-(azepan-1-ium-1-yl)propyl]-3-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7548431
1-[3-(azepan-1-ium-1-yl)propyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7548436
1-cyclopentyl-3-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7548061
1-cyclopentyl-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 43970310
1-cyclopentyl-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7548063
N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42943937
1-[(4-chlorophenyl)methyl]-3-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215724
N-[2-(cyclohexen-1-yl)ethyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 20964283

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea (CID 18564424) is 1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea is O=C(NCCC1=CCCCC1)NC1CC(=O)N(c2ccc(F)cc2)C1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is NCMITQKXHQZWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O2/c20-15-6-8-17(9-7-15)23-13-16(12-18(23)24)22-19(25)21-11-10-14-4-2-1-3-5-14/h4,6-9,16H,1-3,5,10-13H2,(H2,21,22,25).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea?
1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 345.42 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 18564424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).