7-[4-(4-ethylcyclohexyl)phenyl]-N-(2-methoxy-5-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C32H38N2O3 — CID 58064674

IUPAC7-[4-(4-ethylcyclohexyl)phenyl]-N-(2-methoxy-5-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCCC1CCC(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)Nc3cc(C)ccc3OC)cc2)CC1
InChIInChI=1S/C32H38N2O3/c1-5-23-7-9-24(10-8-23)25-11-13-26(14-12-25)27-15-16-29-31(19-27)37-22(3)20-34(29)32(35)33-28-18-21(2)6-17-30(28)36-4/h6,11-19,22-24H,5,7-10,20H2,1-4H3,(H,33,35)
InChIKeyJQDJPYSEDJQNLW-UHFFFAOYSA-N
MW498.67 g/mol
LogP8.17
Rot. Bonds5

About 7-[4-(4-ethylcyclohexyl)phenyl]-N-(2-methoxy-5-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

7-[4-(4-ethylcyclohexyl)phenyl]-N-(2-methoxy-5-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 58064674) has the molecular formula C32H38N2O3 and a molecular weight of 498.67 g/mol. Its IUPAC name is 7-[4-(4-ethylcyclohexyl)phenyl]-N-(2-methoxy-5-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound Name7-[4-(4-ethylcyclohexyl)phenyl]-N-(2-methoxy-5-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID58064674
Molecular FormulaC32H38N2O3
Molecular Weight498.67 g/mol
Exact Mass498.29
IUPAC Name7-[4-(4-ethylcyclohexyl)phenyl]-N-(2-methoxy-5-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCCC1CCC(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)Nc3cc(C)ccc3OC)cc2)CC1
InChIInChI=1S/C32H38N2O3/c1-5-23-7-9-24(10-8-23)25-11-13-26(14-12-25)27-15-16-29-31(19-27)37-22(3)20-34(29)32(35)33-28-18-21(2)6-17-30(28)36-4/h6,11-19,22-24H,5,7-10,20H2,1-4H3,(H,33,35)
InChIKeyJQDJPYSEDJQNLW-UHFFFAOYSA-N
XLogP8.17
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-ethylcyclohexyl)phenyl]-N-(2-methoxy-5-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of 7-[4-(4-ethylcyclohexyl)phenyl]-N-(2-methoxy-5-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 58064674) is 7-[4-(4-ethylcyclohexyl)phenyl]-N-(2-methoxy-5-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for 7-[4-(4-ethylcyclohexyl)phenyl]-N-(2-methoxy-5-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for 7-[4-(4-ethylcyclohexyl)phenyl]-N-(2-methoxy-5-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is CCC1CCC(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)Nc3cc(C)ccc3OC)cc2)CC1.
What is the InChIKey of 7-[4-(4-ethylcyclohexyl)phenyl]-N-(2-methoxy-5-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is JQDJPYSEDJQNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O3/c1-5-23-7-9-24(10-8-23)25-11-13-26(14-12-25)27-15-16-29-31(19-27)37-22(3)20-34(29)32(35)33-28-18-21(2)6-17-30(28)36-4/h6,11-19,22-24H,5,7-10,20H2,1-4H3,(H,33,35).
What are the key properties of 7-[4-(4-ethylcyclohexyl)phenyl]-N-(2-methoxy-5-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
7-[4-(4-ethylcyclohexyl)phenyl]-N-(2-methoxy-5-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 498.67 g/mol, XLogP of 8.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-ethylcyclohexyl)phenyl]-N-(2-methoxy-5-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 58064674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).