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

C31H36N2O2 — CID 58064691

IUPACN-benzyl-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCCC1CCC(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)NCc3ccccc3)cc2)CC1
InChIInChI=1S/C31H36N2O2/c1-3-23-9-11-25(12-10-23)26-13-15-27(16-14-26)28-17-18-29-30(19-28)35-22(2)21-33(29)31(34)32-20-24-7-5-4-6-8-24/h4-8,13-19,22-23,25H,3,9-12,20-21H2,1-2H3,(H,32,34)
InChIKeyUKMXJFKAPGRINP-UHFFFAOYSA-N
MW468.64 g/mol
LogP7.53
Rot. Bonds5

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

N-benzyl-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 58064691) has the molecular formula C31H36N2O2 and a molecular weight of 468.64 g/mol. Its IUPAC name is N-benzyl-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID58064691
Molecular FormulaC31H36N2O2
Molecular Weight468.64 g/mol
Exact Mass468.28
IUPAC NameN-benzyl-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCCC1CCC(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)NCc3ccccc3)cc2)CC1
InChIInChI=1S/C31H36N2O2/c1-3-23-9-11-25(12-10-23)26-13-15-27(16-14-26)28-17-18-29-30(19-28)35-22(2)21-33(29)31(34)32-20-24-7-5-4-6-8-24/h4-8,13-19,22-23,25H,3,9-12,20-21H2,1-2H3,(H,32,34)
InChIKeyUKMXJFKAPGRINP-UHFFFAOYSA-N
XLogP7.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-benzyl-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide with MolForge

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Related Compounds

methyl 2-[4-[4-[2-methyl-4-(3-phenylpropylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetate
CID 58064463
N-(4-chloro-2-fluorophenyl)-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 58064599
N-benzyl-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 110748689
3-[4-[4-[4-(hexylcarbamoyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]propanoic acid
CID 91342393
5-[4-(4-ethylcyclohexyl)phenyl]-N-phenyl-2,3-dihydroindole-1-carboxamide
CID 58064565
2-[4-[4-[4-[(3,4-difluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064635
2-(2-aminophenyl)-1-[7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 91069528
N-benzyl-2-ethyl-2,3-dihydro-1,4-benzothiazine-4-carboxamide
CID 20907252
7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 91608846
7-(aminomethyl)-2-methyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 82339339
N-(3-amino-3-oxopropyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 75424854
1-[7-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-phenylethanone
CID 82339338

Frequently Asked Questions

What is the IUPAC name of N-benzyl-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of N-benzyl-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 58064691) is N-benzyl-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for N-benzyl-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for N-benzyl-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is CCC1CCC(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)NCc3ccccc3)cc2)CC1.
What is the InChIKey of N-benzyl-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is UKMXJFKAPGRINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O2/c1-3-23-9-11-25(12-10-23)26-13-15-27(16-14-26)28-17-18-29-30(19-28)35-22(2)21-33(29)31(34)32-20-24-7-5-4-6-8-24/h4-8,13-19,22-23,25H,3,9-12,20-21H2,1-2H3,(H,32,34).
What are the key properties of N-benzyl-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
N-benzyl-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 468.64 g/mol, XLogP of 7.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 58064691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).