1-(1-cyanocyclohexyl)-1-hydroxy-3-(2-phenylethyl)urea

C16H21N3O2 — CID 10779652

IUPAC1-(1-cyanocyclohexyl)-1-hydroxy-3-(2-phenylethyl)urea
SMILESN#CC1(N(O)C(=O)NCCc2ccccc2)CCCCC1
InChIInChI=1S/C16H21N3O2/c17-13-16(10-5-2-6-11-16)19(21)15(20)18-12-9-14-7-3-1-4-8-14/h1,3-4,7-8,21H,2,5-6,9-12H2,(H,18,20)
InChIKeyRTOKJHVWYGOQEP-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.86
Rot. Bonds4

About 1-(1-cyanocyclohexyl)-1-hydroxy-3-(2-phenylethyl)urea

1-(1-cyanocyclohexyl)-1-hydroxy-3-(2-phenylethyl)urea (PubChem CID 10779652) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-(1-cyanocyclohexyl)-1-hydroxy-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-(1-cyanocyclohexyl)-1-hydroxy-3-(2-phenylethyl)urea
PubChem CID10779652
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-(1-cyanocyclohexyl)-1-hydroxy-3-(2-phenylethyl)urea
SMILESN#CC1(N(O)C(=O)NCCc2ccccc2)CCCCC1
InChIInChI=1S/C16H21N3O2/c17-13-16(10-5-2-6-11-16)19(21)15(20)18-12-9-14-7-3-1-4-8-14/h1,3-4,7-8,21H,2,5-6,9-12H2,(H,18,20)
InChIKeyRTOKJHVWYGOQEP-UHFFFAOYSA-N
XLogP2.86
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1-cyanocyclohexyl)-1-hydroxy-3-(2-phenylethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanocyclohexyl)-1-hydroxy-3-(2-phenylethyl)urea?
The IUPAC name of 1-(1-cyanocyclohexyl)-1-hydroxy-3-(2-phenylethyl)urea (CID 10779652) is 1-(1-cyanocyclohexyl)-1-hydroxy-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-(1-cyanocyclohexyl)-1-hydroxy-3-(2-phenylethyl)urea?
The canonical SMILES for 1-(1-cyanocyclohexyl)-1-hydroxy-3-(2-phenylethyl)urea is N#CC1(N(O)C(=O)NCCc2ccccc2)CCCCC1.
What is the InChIKey of 1-(1-cyanocyclohexyl)-1-hydroxy-3-(2-phenylethyl)urea?
The InChIKey is RTOKJHVWYGOQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c17-13-16(10-5-2-6-11-16)19(21)15(20)18-12-9-14-7-3-1-4-8-14/h1,3-4,7-8,21H,2,5-6,9-12H2,(H,18,20).
What are the key properties of 1-(1-cyanocyclohexyl)-1-hydroxy-3-(2-phenylethyl)urea?
1-(1-cyanocyclohexyl)-1-hydroxy-3-(2-phenylethyl)urea has a molecular weight of 287.36 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyanocyclohexyl)-1-hydroxy-3-(2-phenylethyl)urea is sourced from PubChem (CID 10779652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).