1-cyclohexyl-3-[4-(1,4-diazepan-1-yl)-4-oxobutyl]urea

C16H30N4O2 — CID 119415459

IUPAC1-cyclohexyl-3-[4-(1,4-diazepan-1-yl)-4-oxobutyl]urea
SMILESO=C(NCCCC(=O)N1CCCNCC1)NC1CCCCC1
InChIInChI=1S/C16H30N4O2/c21-15(20-12-5-9-17-11-13-20)8-4-10-18-16(22)19-14-6-2-1-3-7-14/h14,17H,1-13H2,(H2,18,19,22)
InChIKeyGZHKYDMDRDBIGR-UHFFFAOYSA-N
MW310.44 g/mol
LogP1.22
Rot. Bonds5

About 1-cyclohexyl-3-[4-(1,4-diazepan-1-yl)-4-oxobutyl]urea

1-cyclohexyl-3-[4-(1,4-diazepan-1-yl)-4-oxobutyl]urea (PubChem CID 119415459) has the molecular formula C16H30N4O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-(1,4-diazepan-1-yl)-4-oxobutyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-(1,4-diazepan-1-yl)-4-oxobutyl]urea
PubChem CID119415459
Molecular FormulaC16H30N4O2
Molecular Weight310.44 g/mol
Exact Mass310.24
IUPAC Name1-cyclohexyl-3-[4-(1,4-diazepan-1-yl)-4-oxobutyl]urea
SMILESO=C(NCCCC(=O)N1CCCNCC1)NC1CCCCC1
InChIInChI=1S/C16H30N4O2/c21-15(20-12-5-9-17-11-13-20)8-4-10-18-16(22)19-14-6-2-1-3-7-14/h14,17H,1-13H2,(H2,18,19,22)
InChIKeyGZHKYDMDRDBIGR-UHFFFAOYSA-N
XLogP1.22
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(3-aminopiperidin-1-yl)-4-oxobutyl]-3-cyclohexylurea;hydrochloride
CID 119378516
3-(cyclohexylcarbamoylamino)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide
CID 18157282
1-[4-(cyclohexylcarbamoylamino)butanoyl]pyrrolidine-3-carboxylic acid
CID 119354504
4-(cyclohexylcarbamoylamino)-N-piperidin-3-ylbutanamide
CID 119425673
1-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride
CID 119410465
1-cyclohexyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]urea
CID 16621551
1-cyclohexyl-3-(2-piperazin-1-ylethyl)urea
CID 4056008
1-cyclohexyl-3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea
CID 16614919
1-cyclohexyl-3-[1-(3-oxo-3-piperazin-1-ylpropyl)piperidin-4-yl]urea;hydrochloride
CID 120981215
1-(1,4-diazepan-1-yl)-4-(methylamino)butan-1-one
CID 60842229
1-cyclohexyl-3-[4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea
CID 16614916

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-(1,4-diazepan-1-yl)-4-oxobutyl]urea?
The IUPAC name of 1-cyclohexyl-3-[4-(1,4-diazepan-1-yl)-4-oxobutyl]urea (CID 119415459) is 1-cyclohexyl-3-[4-(1,4-diazepan-1-yl)-4-oxobutyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[4-(1,4-diazepan-1-yl)-4-oxobutyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[4-(1,4-diazepan-1-yl)-4-oxobutyl]urea is O=C(NCCCC(=O)N1CCCNCC1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[4-(1,4-diazepan-1-yl)-4-oxobutyl]urea?
The InChIKey is GZHKYDMDRDBIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O2/c21-15(20-12-5-9-17-11-13-20)8-4-10-18-16(22)19-14-6-2-1-3-7-14/h14,17H,1-13H2,(H2,18,19,22).
What are the key properties of 1-cyclohexyl-3-[4-(1,4-diazepan-1-yl)-4-oxobutyl]urea?
1-cyclohexyl-3-[4-(1,4-diazepan-1-yl)-4-oxobutyl]urea has a molecular weight of 310.44 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-(1,4-diazepan-1-yl)-4-oxobutyl]urea is sourced from PubChem (CID 119415459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).