1-cyclohexyl-3-[4-(3-imidazol-1-ylazetidin-1-yl)-4-oxobutyl]urea

C17H27N5O2 — CID 166206726

IUPAC1-cyclohexyl-3-[4-(3-imidazol-1-ylazetidin-1-yl)-4-oxobutyl]urea
SMILESO=C(NCCCC(=O)N1CC(n2ccnc2)C1)NC1CCCCC1
InChIInChI=1S/C17H27N5O2/c23-16(22-11-15(12-22)21-10-9-18-13-21)7-4-8-19-17(24)20-14-5-2-1-3-6-14/h9-10,13-15H,1-8,11-12H2,(H2,19,20,24)
InChIKeyXDGYAOMPIIZXBB-UHFFFAOYSA-N
MW333.44 g/mol
LogP1.68
Rot. Bonds6

About 1-cyclohexyl-3-[4-(3-imidazol-1-ylazetidin-1-yl)-4-oxobutyl]urea

1-cyclohexyl-3-[4-(3-imidazol-1-ylazetidin-1-yl)-4-oxobutyl]urea (PubChem CID 166206726) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-(3-imidazol-1-ylazetidin-1-yl)-4-oxobutyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-(3-imidazol-1-ylazetidin-1-yl)-4-oxobutyl]urea
PubChem CID166206726
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name1-cyclohexyl-3-[4-(3-imidazol-1-ylazetidin-1-yl)-4-oxobutyl]urea
SMILESO=C(NCCCC(=O)N1CC(n2ccnc2)C1)NC1CCCCC1
InChIInChI=1S/C17H27N5O2/c23-16(22-11-15(12-22)21-10-9-18-13-21)7-4-8-19-17(24)20-14-5-2-1-3-6-14/h9-10,13-15H,1-8,11-12H2,(H2,19,20,24)
InChIKeyXDGYAOMPIIZXBB-UHFFFAOYSA-N
XLogP1.68
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.68
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-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride
CID 120656749
1-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride
CID 119410465
1-[4-(3-aminopiperidin-1-yl)-4-oxobutyl]-3-cyclohexylurea;hydrochloride
CID 119378516
1-[4-(cyclohexylcarbamoylamino)butanoyl]pyrrolidine-3-carboxylic acid
CID 119354504
1-cyclohexyl-3-[4-(1,4-diazepan-1-yl)-4-oxobutyl]urea
CID 119415459
1-cyclohexyl-3-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]urea
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1-cyclohexyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]urea
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CID 86938834
1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-cyclohexylurea
CID 60588118
1-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea
CID 120810145
3-(cyclohexylcarbamoylamino)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-(3-imidazol-1-ylazetidin-1-yl)-4-oxobutyl]urea?
The IUPAC name of 1-cyclohexyl-3-[4-(3-imidazol-1-ylazetidin-1-yl)-4-oxobutyl]urea (CID 166206726) is 1-cyclohexyl-3-[4-(3-imidazol-1-ylazetidin-1-yl)-4-oxobutyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[4-(3-imidazol-1-ylazetidin-1-yl)-4-oxobutyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[4-(3-imidazol-1-ylazetidin-1-yl)-4-oxobutyl]urea is O=C(NCCCC(=O)N1CC(n2ccnc2)C1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[4-(3-imidazol-1-ylazetidin-1-yl)-4-oxobutyl]urea?
The InChIKey is XDGYAOMPIIZXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2/c23-16(22-11-15(12-22)21-10-9-18-13-21)7-4-8-19-17(24)20-14-5-2-1-3-6-14/h9-10,13-15H,1-8,11-12H2,(H2,19,20,24).
What are the key properties of 1-cyclohexyl-3-[4-(3-imidazol-1-ylazetidin-1-yl)-4-oxobutyl]urea?
1-cyclohexyl-3-[4-(3-imidazol-1-ylazetidin-1-yl)-4-oxobutyl]urea has a molecular weight of 333.44 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-(3-imidazol-1-ylazetidin-1-yl)-4-oxobutyl]urea is sourced from PubChem (CID 166206726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).