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

C30H40ClN3O4 — CID 159582960

IUPAC3-[2-(3-chlorophenyl)ethylamino]-N-cyclohexyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide
SMILESO=C1COc2c(CCCCCN(C(=O)CCNCCc3cccc(Cl)c3)C3CCCCC3)ccc(O)c2N1
InChIInChI=1S/C30H40ClN3O4/c31-24-10-7-8-22(20-24)15-17-32-18-16-28(37)34(25-11-4-1-5-12-25)19-6-2-3-9-23-13-14-26(35)29-30(23)38-21-27(36)33-29/h7-8,10,13-14,20,25,32,35H,1-6,9,11-12,15-19,21H2,(H,33,36)
InChIKeyMJGCJNPEXRVNBJ-UHFFFAOYSA-N
MW542.12 g/mol
LogP5.47
Rot. Bonds13

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

3-[2-(3-chlorophenyl)ethylamino]-N-cyclohexyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide (PubChem CID 159582960) has the molecular formula C30H40ClN3O4 and a molecular weight of 542.12 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)ethylamino]-N-cyclohexyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)ethylamino]-N-cyclohexyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide
PubChem CID159582960
Molecular FormulaC30H40ClN3O4
Molecular Weight542.12 g/mol
Exact Mass541.27
IUPAC Name3-[2-(3-chlorophenyl)ethylamino]-N-cyclohexyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide
SMILESO=C1COc2c(CCCCCN(C(=O)CCNCCc3cccc(Cl)c3)C3CCCCC3)ccc(O)c2N1
InChIInChI=1S/C30H40ClN3O4/c31-24-10-7-8-22(20-24)15-17-32-18-16-28(37)34(25-11-4-1-5-12-25)19-6-2-3-9-23-13-14-26(35)29-30(23)38-21-27(36)33-29/h7-8,10,13-14,20,25,32,35H,1-6,9,11-12,15-19,21H2,(H,33,36)
InChIKeyMJGCJNPEXRVNBJ-UHFFFAOYSA-N
XLogP5.47
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.12
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenyl)ethylamino]-N-cyclohexyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide?
The IUPAC name of 3-[2-(3-chlorophenyl)ethylamino]-N-cyclohexyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide (CID 159582960) is 3-[2-(3-chlorophenyl)ethylamino]-N-cyclohexyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide.
What is the SMILES notation for 3-[2-(3-chlorophenyl)ethylamino]-N-cyclohexyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide?
The canonical SMILES for 3-[2-(3-chlorophenyl)ethylamino]-N-cyclohexyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide is O=C1COc2c(CCCCCN(C(=O)CCNCCc3cccc(Cl)c3)C3CCCCC3)ccc(O)c2N1.
What is the InChIKey of 3-[2-(3-chlorophenyl)ethylamino]-N-cyclohexyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide?
The InChIKey is MJGCJNPEXRVNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN3O4/c31-24-10-7-8-22(20-24)15-17-32-18-16-28(37)34(25-11-4-1-5-12-25)19-6-2-3-9-23-13-14-26(35)29-30(23)38-21-27(36)33-29/h7-8,10,13-14,20,25,32,35H,1-6,9,11-12,15-19,21H2,(H,33,36).
What are the key properties of 3-[2-(3-chlorophenyl)ethylamino]-N-cyclohexyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide?
3-[2-(3-chlorophenyl)ethylamino]-N-cyclohexyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide has a molecular weight of 542.12 g/mol, XLogP of 5.47, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)ethylamino]-N-cyclohexyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide is sourced from PubChem (CID 159582960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).