1-(4-methoxyanilino)-2,4,4-trimethylcyclohexane-1-carboxamide

C17H26N2O2 — CID 81302786

IUPAC1-(4-methoxyanilino)-2,4,4-trimethylcyclohexane-1-carboxamide
SMILESCOc1ccc(NC2(C(N)=O)CCC(C)(C)CC2C)cc1
InChIInChI=1S/C17H26N2O2/c1-12-11-16(2,3)9-10-17(12,15(18)20)19-13-5-7-14(21-4)8-6-13/h5-8,12,19H,9-11H2,1-4H3,(H2,18,20)
InChIKeyWUFJHICHSJWMGM-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.18
Rot. Bonds4

About 1-(4-methoxyanilino)-2,4,4-trimethylcyclohexane-1-carboxamide

1-(4-methoxyanilino)-2,4,4-trimethylcyclohexane-1-carboxamide (PubChem CID 81302786) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-(4-methoxyanilino)-2,4,4-trimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(4-methoxyanilino)-2,4,4-trimethylcyclohexane-1-carboxamide
PubChem CID81302786
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-(4-methoxyanilino)-2,4,4-trimethylcyclohexane-1-carboxamide
SMILESCOc1ccc(NC2(C(N)=O)CCC(C)(C)CC2C)cc1
InChIInChI=1S/C17H26N2O2/c1-12-11-16(2,3)9-10-17(12,15(18)20)19-13-5-7-14(21-4)8-6-13/h5-8,12,19H,9-11H2,1-4H3,(H2,18,20)
InChIKeyWUFJHICHSJWMGM-UHFFFAOYSA-N
XLogP3.18
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-anilino-2,4,4-trimethylcyclohexane-1-carboxamide
CID 81320439
2,4,4-trimethyl-1-(4-methylanilino)cyclopentane-1-carboxamide
CID 106661438
1-(4-methoxyanilino)-3-methylcyclopentane-1-carboxamide
CID 64516643
1-(4-chloroanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid
CID 81321397
1-(4-methoxyanilino)cyclohexane-1-carboxamide
CID 2310511
1-(4-methoxyanilino)cycloheptane-1-carboxamide
CID 54889423
1-(4-methoxyanilino)-2,4,4-trimethylcyclopentane-1-carbonitrile
CID 106661422
4-(4-methoxyanilino)oxane-4-carboxamide
CID 54889147
2,4,4-trimethyl-1-(2-methylpropylamino)cyclohexane-1-carboxamide
CID 81320441
methyl 2,4,4-trimethyl-1-(methylamino)cyclohexane-1-carboxylate
CID 81320916
1-(3-fluoro-5-methylanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid
CID 81304882
methyl 1-(4-methoxyanilino)cyclohexane-1-carboxylate
CID 54890159

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyanilino)-2,4,4-trimethylcyclohexane-1-carboxamide?
The IUPAC name of 1-(4-methoxyanilino)-2,4,4-trimethylcyclohexane-1-carboxamide (CID 81302786) is 1-(4-methoxyanilino)-2,4,4-trimethylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-(4-methoxyanilino)-2,4,4-trimethylcyclohexane-1-carboxamide?
The canonical SMILES for 1-(4-methoxyanilino)-2,4,4-trimethylcyclohexane-1-carboxamide is COc1ccc(NC2(C(N)=O)CCC(C)(C)CC2C)cc1.
What is the InChIKey of 1-(4-methoxyanilino)-2,4,4-trimethylcyclohexane-1-carboxamide?
The InChIKey is WUFJHICHSJWMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-12-11-16(2,3)9-10-17(12,15(18)20)19-13-5-7-14(21-4)8-6-13/h5-8,12,19H,9-11H2,1-4H3,(H2,18,20).
What are the key properties of 1-(4-methoxyanilino)-2,4,4-trimethylcyclohexane-1-carboxamide?
1-(4-methoxyanilino)-2,4,4-trimethylcyclohexane-1-carboxamide has a molecular weight of 290.41 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyanilino)-2,4,4-trimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 81302786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).