3-[2-(2-chlorophenyl)ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide

C29H38ClN3O5 — CID 59224589

IUPAC3-[2-(2-chlorophenyl)ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
SMILESO=C1COc2c(CCNCCN(C(=O)CCOCCc3ccccc3Cl)C3CCCCC3)ccc(O)c2N1
InChIInChI=1S/C29H38ClN3O5/c30-24-9-5-4-6-21(24)13-18-37-19-14-27(36)33(23-7-2-1-3-8-23)17-16-31-15-12-22-10-11-25(34)28-29(22)38-20-26(35)32-28/h4-6,9-11,23,31,34H,1-3,7-8,12-20H2,(H,32,35)
InChIKeyFZNJEJNURCREJF-UHFFFAOYSA-N
MW544.09 g/mol
LogP4.32
Rot. Bonds13

About 3-[2-(2-chlorophenyl)ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide

3-[2-(2-chlorophenyl)ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide (PubChem CID 59224589) has the molecular formula C29H38ClN3O5 and a molecular weight of 544.09 g/mol. Its IUPAC name is 3-[2-(2-chlorophenyl)ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide.

Molecular Properties

Compound Name3-[2-(2-chlorophenyl)ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
PubChem CID59224589
Molecular FormulaC29H38ClN3O5
Molecular Weight544.09 g/mol
Exact Mass543.25
IUPAC Name3-[2-(2-chlorophenyl)ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
SMILESO=C1COc2c(CCNCCN(C(=O)CCOCCc3ccccc3Cl)C3CCCCC3)ccc(O)c2N1
InChIInChI=1S/C29H38ClN3O5/c30-24-9-5-4-6-21(24)13-18-37-19-14-27(36)33(23-7-2-1-3-8-23)17-16-31-15-12-22-10-11-25(34)28-29(22)38-20-26(35)32-28/h4-6,9-11,23,31,34H,1-3,7-8,12-20H2,(H,32,35)
InChIKeyFZNJEJNURCREJF-UHFFFAOYSA-N
XLogP4.32
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.09
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 3-[2-(2-chlorophenyl)ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide 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-[2-(2-chlorophenyl)ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
The IUPAC name of 3-[2-(2-chlorophenyl)ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide (CID 59224589) is 3-[2-(2-chlorophenyl)ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide.
What is the SMILES notation for 3-[2-(2-chlorophenyl)ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
The canonical SMILES for 3-[2-(2-chlorophenyl)ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide is O=C1COc2c(CCNCCN(C(=O)CCOCCc3ccccc3Cl)C3CCCCC3)ccc(O)c2N1.
What is the InChIKey of 3-[2-(2-chlorophenyl)ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
The InChIKey is FZNJEJNURCREJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN3O5/c30-24-9-5-4-6-21(24)13-18-37-19-14-27(36)33(23-7-2-1-3-8-23)17-16-31-15-12-22-10-11-25(34)28-29(22)38-20-26(35)32-28/h4-6,9-11,23,31,34H,1-3,7-8,12-20H2,(H,32,35).
What are the key properties of 3-[2-(2-chlorophenyl)ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
3-[2-(2-chlorophenyl)ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide has a molecular weight of 544.09 g/mol, XLogP of 4.32, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenyl)ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide is sourced from PubChem (CID 59224589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).