[(3-benzoylcyclohexanecarbonyl)amino]-(4-cyclohexylbutyl)carbamic acid

C25H36N2O4 — CID 68709877

IUPAC[(3-benzoylcyclohexanecarbonyl)amino]-(4-cyclohexylbutyl)carbamic acid
SMILESO=C(NN(CCCCC1CCCCC1)C(=O)O)C1CCCC(C(=O)c2ccccc2)C1
InChIInChI=1S/C25H36N2O4/c28-23(20-13-5-2-6-14-20)21-15-9-16-22(18-21)24(29)26-27(25(30)31)17-8-7-12-19-10-3-1-4-11-19/h2,5-6,13-14,19,21-22H,1,3-4,7-12,15-18H2,(H,26,29)(H,30,31)
InChIKeyKAVHNYVCDQYABV-UHFFFAOYSA-N
MW428.57 g/mol
LogP5.44
Rot. Bonds8

About [(3-benzoylcyclohexanecarbonyl)amino]-(4-cyclohexylbutyl)carbamic acid

[(3-benzoylcyclohexanecarbonyl)amino]-(4-cyclohexylbutyl)carbamic acid (PubChem CID 68709877) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is [(3-benzoylcyclohexanecarbonyl)amino]-(4-cyclohexylbutyl)carbamic acid.

Molecular Properties

Compound Name[(3-benzoylcyclohexanecarbonyl)amino]-(4-cyclohexylbutyl)carbamic acid
PubChem CID68709877
Molecular FormulaC25H36N2O4
Molecular Weight428.57 g/mol
Exact Mass428.27
IUPAC Name[(3-benzoylcyclohexanecarbonyl)amino]-(4-cyclohexylbutyl)carbamic acid
SMILESO=C(NN(CCCCC1CCCCC1)C(=O)O)C1CCCC(C(=O)c2ccccc2)C1
InChIInChI=1S/C25H36N2O4/c28-23(20-13-5-2-6-14-20)21-15-9-16-22(18-21)24(29)26-27(25(30)31)17-8-7-12-19-10-3-1-4-11-19/h2,5-6,13-14,19,21-22H,1,3-4,7-12,15-18H2,(H,26,29)(H,30,31)
InChIKeyKAVHNYVCDQYABV-UHFFFAOYSA-N
XLogP5.44
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3-benzoylcyclohexanecarbonyl)amino]-(4-cyclohexylbutyl)carbamic acid?
The IUPAC name of [(3-benzoylcyclohexanecarbonyl)amino]-(4-cyclohexylbutyl)carbamic acid (CID 68709877) is [(3-benzoylcyclohexanecarbonyl)amino]-(4-cyclohexylbutyl)carbamic acid.
What is the SMILES notation for [(3-benzoylcyclohexanecarbonyl)amino]-(4-cyclohexylbutyl)carbamic acid?
The canonical SMILES for [(3-benzoylcyclohexanecarbonyl)amino]-(4-cyclohexylbutyl)carbamic acid is O=C(NN(CCCCC1CCCCC1)C(=O)O)C1CCCC(C(=O)c2ccccc2)C1.
What is the InChIKey of [(3-benzoylcyclohexanecarbonyl)amino]-(4-cyclohexylbutyl)carbamic acid?
The InChIKey is KAVHNYVCDQYABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O4/c28-23(20-13-5-2-6-14-20)21-15-9-16-22(18-21)24(29)26-27(25(30)31)17-8-7-12-19-10-3-1-4-11-19/h2,5-6,13-14,19,21-22H,1,3-4,7-12,15-18H2,(H,26,29)(H,30,31).
What are the key properties of [(3-benzoylcyclohexanecarbonyl)amino]-(4-cyclohexylbutyl)carbamic acid?
[(3-benzoylcyclohexanecarbonyl)amino]-(4-cyclohexylbutyl)carbamic acid has a molecular weight of 428.57 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-benzoylcyclohexanecarbonyl)amino]-(4-cyclohexylbutyl)carbamic acid is sourced from PubChem (CID 68709877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).