1-(3-imidazol-1-ylpropyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea

C18H23N5O2 — CID 40506484

IUPAC1-(3-imidazol-1-ylpropyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCc1ccc(N2C[C@@H](NC(=O)NCCCn3ccnc3)CC2=O)cc1
InChIInChI=1S/C18H23N5O2/c1-14-3-5-16(6-4-14)23-12-15(11-17(23)24)21-18(25)20-7-2-9-22-10-8-19-13-22/h3-6,8,10,13,15H,2,7,9,11-12H2,1H3,(H2,20,21,25)/t15-/m0/s1
InChIKeyKMRYOIRFLZAUAR-HNNXBMFYSA-N
MW341.42 g/mol
LogP1.69
Rot. Bonds6

About 1-(3-imidazol-1-ylpropyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea

1-(3-imidazol-1-ylpropyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 40506484) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID40506484
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name1-(3-imidazol-1-ylpropyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCc1ccc(N2C[C@@H](NC(=O)NCCCn3ccnc3)CC2=O)cc1
InChIInChI=1S/C18H23N5O2/c1-14-3-5-16(6-4-14)23-12-15(11-17(23)24)21-18(25)20-7-2-9-22-10-8-19-13-22/h3-6,8,10,13,15H,2,7,9,11-12H2,1H3,(H2,20,21,25)/t15-/m0/s1
InChIKeyKMRYOIRFLZAUAR-HNNXBMFYSA-N
XLogP1.69
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloroethyl)-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7513705
1-[2-(dimethylamino)ethyl]-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7513746
1-(3,4-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 17082326
1-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 17310605
1-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ium-4-ylpropyl)urea
CID 7513773
1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ium-4-ylpropyl)urea
CID 7513775
1-[2-(2-methylindol-1-yl)ethyl]-3-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969488
1-butyl-3-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513301
benzyl-methyl-[2-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]ethyl]azanium
CID 7215051
1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969554
1-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(3-hydroxypropyl)urea
CID 43970296
1-[2-[benzyl(methyl)amino]ethyl]-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215050

Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea (CID 40506484) is 1-(3-imidazol-1-ylpropyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea is Cc1ccc(N2C[C@@H](NC(=O)NCCCn3ccnc3)CC2=O)cc1.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is KMRYOIRFLZAUAR-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-14-3-5-16(6-4-14)23-12-15(11-17(23)24)21-18(25)20-7-2-9-22-10-8-19-13-22/h3-6,8,10,13,15H,2,7,9,11-12H2,1H3,(H2,20,21,25)/t15-/m0/s1.
What are the key properties of 1-(3-imidazol-1-ylpropyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea?
1-(3-imidazol-1-ylpropyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 341.42 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 40506484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).