1-[2-(cyclohexen-1-yl)ethyl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea

C21H29N3O2 — CID 7543261

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCc1ccc(N2C[C@H](NC(=O)NCCC3=CCCCC3)CC2=O)cc1C
InChIInChI=1S/C21H29N3O2/c1-15-8-9-19(12-16(15)2)24-14-18(13-20(24)25)23-21(26)22-11-10-17-6-4-3-5-7-17/h6,8-9,12,18H,3-5,7,10-11,13-14H2,1-2H3,(H2,22,23,26)/t18-/m1/s1
InChIKeyAETMGBPFGAUZHW-GOSISDBHSA-N
MW355.48 g/mol
LogP3.60
Rot. Bonds5

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

1-[2-(cyclohexen-1-yl)ethyl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 7543261) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID7543261
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCc1ccc(N2C[C@H](NC(=O)NCCC3=CCCCC3)CC2=O)cc1C
InChIInChI=1S/C21H29N3O2/c1-15-8-9-19(12-16(15)2)24-14-18(13-20(24)25)23-21(26)22-11-10-17-6-4-3-5-7-17/h6,8-9,12,18H,3-5,7,10-11,13-14H2,1-2H3,(H2,22,23,26)/t18-/m1/s1
InChIKeyAETMGBPFGAUZHW-GOSISDBHSA-N
XLogP3.60
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.60
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-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564424
1-(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969553
1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969554
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-pentylurea
CID 7543385
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methoxyethyl)urea
CID 7215063
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-(2-methylpropyl)urea
CID 7543099
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[(4-fluorophenyl)methyl]urea
CID 7543292
1-[(4-chlorophenyl)methyl]-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543334
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-propan-2-ylurea
CID 7543094
1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea
CID 43969662
1-(2,2-diethoxyethyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543184

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea (CID 7543261) is 1-[2-(cyclohexen-1-yl)ethyl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea is Cc1ccc(N2C[C@H](NC(=O)NCCC3=CCCCC3)CC2=O)cc1C.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is AETMGBPFGAUZHW-GOSISDBHSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-15-8-9-19(12-16(15)2)24-14-18(13-20(24)25)23-21(26)22-11-10-17-6-4-3-5-7-17/h6,8-9,12,18H,3-5,7,10-11,13-14H2,1-2H3,(H2,22,23,26)/t18-/m1/s1.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
1-[2-(cyclohexen-1-yl)ethyl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 355.48 g/mol, XLogP of 3.60, 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-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 7543261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).