7-[4-(4-ethylcyclohexyl)phenyl]-N-propan-2-yl-2H-1,4-benzoxazin-4-ium-4-carboxamide

C26H33N2O2+ — CID 91038245

IUPAC7-[4-(4-ethylcyclohexyl)phenyl]-N-propan-2-yl-2H-1,4-benzoxazin-4-ium-4-carboxamide
SMILESCCC1CCC(c2ccc(-c3ccc4c(c3)OCC=[N+]4C(=O)NC(C)C)cc2)CC1
InChIInChI=1S/C26H32N2O2/c1-4-19-5-7-20(8-6-19)21-9-11-22(12-10-21)23-13-14-24-25(17-23)30-16-15-28(24)26(29)27-18(2)3/h9-15,17-20H,4-8,16H2,1-3H3/p+1
InChIKeyCAWNIIJDUZEGJL-UHFFFAOYSA-O
MW405.56 g/mol
LogP6.26
Rot. Bonds4

About 7-[4-(4-ethylcyclohexyl)phenyl]-N-propan-2-yl-2H-1,4-benzoxazin-4-ium-4-carboxamide

7-[4-(4-ethylcyclohexyl)phenyl]-N-propan-2-yl-2H-1,4-benzoxazin-4-ium-4-carboxamide (PubChem CID 91038245) has the molecular formula C26H33N2O2+ and a molecular weight of 405.56 g/mol. Its IUPAC name is 7-[4-(4-ethylcyclohexyl)phenyl]-N-propan-2-yl-2H-1,4-benzoxazin-4-ium-4-carboxamide.

Molecular Properties

Compound Name7-[4-(4-ethylcyclohexyl)phenyl]-N-propan-2-yl-2H-1,4-benzoxazin-4-ium-4-carboxamide
PubChem CID91038245
Molecular FormulaC26H33N2O2+
Molecular Weight405.56 g/mol
Exact Mass405.25
IUPAC Name7-[4-(4-ethylcyclohexyl)phenyl]-N-propan-2-yl-2H-1,4-benzoxazin-4-ium-4-carboxamide
SMILESCCC1CCC(c2ccc(-c3ccc4c(c3)OCC=[N+]4C(=O)NC(C)C)cc2)CC1
InChIInChI=1S/C26H32N2O2/c1-4-19-5-7-20(8-6-19)21-9-11-22(12-10-21)23-13-14-24-25(17-23)30-16-15-28(24)26(29)27-18(2)3/h9-15,17-20H,4-8,16H2,1-3H3/p+1
InChIKeyCAWNIIJDUZEGJL-UHFFFAOYSA-O
XLogP6.26
TPSA41.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.56
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-[4-(4-ethylcyclohexyl)phenyl]-N-propan-2-yl-2H-1,4-benzoxazin-4-ium-4-carboxamide with MolForge

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Related Compounds

4-(difluoromethyl)-2-[4-(4-ethylcyclohexyl)phenyl]benzenecarbothioic S-acid
CID 88595770
7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 91608846
1-bromo-4-[4-(4-ethylcyclohexyl)phenyl]benzene
CID 170842748
1-(4-ethylcyclohexyl)-4-[4-(1,2,2-trifluoropropyl)phenyl]benzene
CID 54084592
1-ethyl-4-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]benzene
CID 20538959
1-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]-4-(4-ethylcyclohexyl)benzene
CID 139790691
N-benzyl-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 58064691
2-(2-aminophenyl)-1-[7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 91069528
1-[4-(4-ethylcyclohexyl)phenyl]-2,4-difluorobenzene
CID 67806520
N-(4-chloro-2-fluorophenyl)-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 58064599
(2R)-2-[3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoylamino]propanoic acid
CID 145098908
1-(4-ethylcyclohexyl)-4-[4-[4-(2-methylbutyl)cyclohexen-1-yl]phenyl]benzene
CID 20538412

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-ethylcyclohexyl)phenyl]-N-propan-2-yl-2H-1,4-benzoxazin-4-ium-4-carboxamide?
The IUPAC name of 7-[4-(4-ethylcyclohexyl)phenyl]-N-propan-2-yl-2H-1,4-benzoxazin-4-ium-4-carboxamide (CID 91038245) is 7-[4-(4-ethylcyclohexyl)phenyl]-N-propan-2-yl-2H-1,4-benzoxazin-4-ium-4-carboxamide.
What is the SMILES notation for 7-[4-(4-ethylcyclohexyl)phenyl]-N-propan-2-yl-2H-1,4-benzoxazin-4-ium-4-carboxamide?
The canonical SMILES for 7-[4-(4-ethylcyclohexyl)phenyl]-N-propan-2-yl-2H-1,4-benzoxazin-4-ium-4-carboxamide is CCC1CCC(c2ccc(-c3ccc4c(c3)OCC=[N+]4C(=O)NC(C)C)cc2)CC1.
What is the InChIKey of 7-[4-(4-ethylcyclohexyl)phenyl]-N-propan-2-yl-2H-1,4-benzoxazin-4-ium-4-carboxamide?
The InChIKey is CAWNIIJDUZEGJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H32N2O2/c1-4-19-5-7-20(8-6-19)21-9-11-22(12-10-21)23-13-14-24-25(17-23)30-16-15-28(24)26(29)27-18(2)3/h9-15,17-20H,4-8,16H2,1-3H3/p+1.
What are the key properties of 7-[4-(4-ethylcyclohexyl)phenyl]-N-propan-2-yl-2H-1,4-benzoxazin-4-ium-4-carboxamide?
7-[4-(4-ethylcyclohexyl)phenyl]-N-propan-2-yl-2H-1,4-benzoxazin-4-ium-4-carboxamide has a molecular weight of 405.56 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-ethylcyclohexyl)phenyl]-N-propan-2-yl-2H-1,4-benzoxazin-4-ium-4-carboxamide is sourced from PubChem (CID 91038245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).