1-cyclohexyl-3-[4-oxo-4-[4-(2-phenoxyethyl)piperazin-1-yl]butyl]urea

C23H36N4O3 — CID 16621685

IUPAC1-cyclohexyl-3-[4-oxo-4-[4-(2-phenoxyethyl)piperazin-1-yl]butyl]urea
SMILESO=C(NCCCC(=O)N1CCN(CCOc2ccccc2)CC1)NC1CCCCC1
InChIInChI=1S/C23H36N4O3/c28-22(12-7-13-24-23(29)25-20-8-3-1-4-9-20)27-16-14-26(15-17-27)18-19-30-21-10-5-2-6-11-21/h2,5-6,10-11,20H,1,3-4,7-9,12-19H2,(H2,24,25,29)
InChIKeyDIDHAFUZFMQHAM-UHFFFAOYSA-N
MW416.57 g/mol
LogP2.62
Rot. Bonds9

About 1-cyclohexyl-3-[4-oxo-4-[4-(2-phenoxyethyl)piperazin-1-yl]butyl]urea

1-cyclohexyl-3-[4-oxo-4-[4-(2-phenoxyethyl)piperazin-1-yl]butyl]urea (PubChem CID 16621685) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-oxo-4-[4-(2-phenoxyethyl)piperazin-1-yl]butyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-oxo-4-[4-(2-phenoxyethyl)piperazin-1-yl]butyl]urea
PubChem CID16621685
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Name1-cyclohexyl-3-[4-oxo-4-[4-(2-phenoxyethyl)piperazin-1-yl]butyl]urea
SMILESO=C(NCCCC(=O)N1CCN(CCOc2ccccc2)CC1)NC1CCCCC1
InChIInChI=1S/C23H36N4O3/c28-22(12-7-13-24-23(29)25-20-8-3-1-4-9-20)27-16-14-26(15-17-27)18-19-30-21-10-5-2-6-11-21/h2,5-6,10-11,20H,1,3-4,7-9,12-19H2,(H2,24,25,29)
InChIKeyDIDHAFUZFMQHAM-UHFFFAOYSA-N
XLogP2.62
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.62
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-cyclohexyl-3-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea
CID 30345483
4-amino-1-[4-(2-phenoxyethyl)piperazin-1-yl]butan-1-one
CID 119833017
1-cyclohexyl-3-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea
CID 33127964
N-[4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-4-oxobutyl]cyclopropanecarboxamide
CID 46438037
4-(cyclohexylcarbamoylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]butanamide
CID 86938834
N-cyclopropyl-3-[4-(2-phenoxyethyl)piperazin-1-yl]propanamide
CID 34188101
1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 39161575
1-cyclohexyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]urea
CID 16621551
N-cyclopropyl-2-[4-(3-phenoxypropanoyl)piperazin-1-yl]acetamide
CID 110709703
1-cyclohexyl-3-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]urea
CID 46588795
1-(4-cyclopentylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 110741288
N-[1-(4-phenoxybutanoyl)piperidin-4-yl]-2-phenylacetamide
CID 108551285

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-oxo-4-[4-(2-phenoxyethyl)piperazin-1-yl]butyl]urea?
The IUPAC name of 1-cyclohexyl-3-[4-oxo-4-[4-(2-phenoxyethyl)piperazin-1-yl]butyl]urea (CID 16621685) is 1-cyclohexyl-3-[4-oxo-4-[4-(2-phenoxyethyl)piperazin-1-yl]butyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[4-oxo-4-[4-(2-phenoxyethyl)piperazin-1-yl]butyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[4-oxo-4-[4-(2-phenoxyethyl)piperazin-1-yl]butyl]urea is O=C(NCCCC(=O)N1CCN(CCOc2ccccc2)CC1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[4-oxo-4-[4-(2-phenoxyethyl)piperazin-1-yl]butyl]urea?
The InChIKey is DIDHAFUZFMQHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3/c28-22(12-7-13-24-23(29)25-20-8-3-1-4-9-20)27-16-14-26(15-17-27)18-19-30-21-10-5-2-6-11-21/h2,5-6,10-11,20H,1,3-4,7-9,12-19H2,(H2,24,25,29).
What are the key properties of 1-cyclohexyl-3-[4-oxo-4-[4-(2-phenoxyethyl)piperazin-1-yl]butyl]urea?
1-cyclohexyl-3-[4-oxo-4-[4-(2-phenoxyethyl)piperazin-1-yl]butyl]urea has a molecular weight of 416.57 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-oxo-4-[4-(2-phenoxyethyl)piperazin-1-yl]butyl]urea is sourced from PubChem (CID 16621685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).