3-cyclohexyl-1-(4-ethoxyphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea

C21H31N3O2 — CID 2328274

IUPAC3-cyclohexyl-1-(4-ethoxyphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea
SMILESCCOc1ccc(N(C(=O)NC2CCCCC2)C2=NCCCCC2)cc1
InChIInChI=1S/C21H31N3O2/c1-2-26-19-14-12-18(13-15-19)24(20-11-7-4-8-16-22-20)21(25)23-17-9-5-3-6-10-17/h12-15,17H,2-11,16H2,1H3,(H,23,25)
InChIKeyYESDVWFPSORDCQ-UHFFFAOYSA-N
MW357.50 g/mol
LogP4.91
Rot. Bonds4

About 3-cyclohexyl-1-(4-ethoxyphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea

3-cyclohexyl-1-(4-ethoxyphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea (PubChem CID 2328274) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 3-cyclohexyl-1-(4-ethoxyphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea.

Molecular Properties

Compound Name3-cyclohexyl-1-(4-ethoxyphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea
PubChem CID2328274
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name3-cyclohexyl-1-(4-ethoxyphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea
SMILESCCOc1ccc(N(C(=O)NC2CCCCC2)C2=NCCCCC2)cc1
InChIInChI=1S/C21H31N3O2/c1-2-26-19-14-12-18(13-15-19)24(20-11-7-4-8-16-22-20)21(25)23-17-9-5-3-6-10-17/h12-15,17H,2-11,16H2,1H3,(H,23,25)
InChIKeyYESDVWFPSORDCQ-UHFFFAOYSA-N
XLogP4.91
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-cyclohexyl-1-(4-ethoxyphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)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 3-cyclohexyl-1-(4-ethoxyphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea?
The IUPAC name of 3-cyclohexyl-1-(4-ethoxyphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea (CID 2328274) is 3-cyclohexyl-1-(4-ethoxyphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea.
What is the SMILES notation for 3-cyclohexyl-1-(4-ethoxyphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea?
The canonical SMILES for 3-cyclohexyl-1-(4-ethoxyphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea is CCOc1ccc(N(C(=O)NC2CCCCC2)C2=NCCCCC2)cc1.
What is the InChIKey of 3-cyclohexyl-1-(4-ethoxyphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea?
The InChIKey is YESDVWFPSORDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-2-26-19-14-12-18(13-15-19)24(20-11-7-4-8-16-22-20)21(25)23-17-9-5-3-6-10-17/h12-15,17H,2-11,16H2,1H3,(H,23,25).
What are the key properties of 3-cyclohexyl-1-(4-ethoxyphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea?
3-cyclohexyl-1-(4-ethoxyphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea has a molecular weight of 357.50 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(4-ethoxyphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea is sourced from PubChem (CID 2328274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).