1-(4-methoxyanilino)cyclohexane-1-carboxylate

C14H18NO3- — CID 7018136

IUPAC1-(4-methoxyanilino)cyclohexane-1-carboxylate
SMILESCOc1ccc(NC2(C(=O)[O-])CCCCC2)cc1
InChIInChI=1S/C14H19NO3/c1-18-12-7-5-11(6-8-12)15-14(13(16)17)9-3-2-4-10-14/h5-8,15H,2-4,9-10H2,1H3,(H,16,17)/p-1
InChIKeyNZMAVUAAODMKSH-UHFFFAOYSA-M
MW248.30 g/mol
LogP1.56
Rot. Bonds4

About 1-(4-methoxyanilino)cyclohexane-1-carboxylate

1-(4-methoxyanilino)cyclohexane-1-carboxylate (PubChem CID 7018136) has the molecular formula C14H18NO3- and a molecular weight of 248.30 g/mol. Its IUPAC name is 1-(4-methoxyanilino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name1-(4-methoxyanilino)cyclohexane-1-carboxylate
PubChem CID7018136
Molecular FormulaC14H18NO3-
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name1-(4-methoxyanilino)cyclohexane-1-carboxylate
SMILESCOc1ccc(NC2(C(=O)[O-])CCCCC2)cc1
InChIInChI=1S/C14H19NO3/c1-18-12-7-5-11(6-8-12)15-14(13(16)17)9-3-2-4-10-14/h5-8,15H,2-4,9-10H2,1H3,(H,16,17)/p-1
InChIKeyNZMAVUAAODMKSH-UHFFFAOYSA-M
XLogP1.56
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(4-methoxyanilino)cyclohexane-1-carboxylate
CID 54890159
1-(4-methoxyanilino)cyclohexane-1-carboxamide
CID 2310511
1-(4-methoxyanilino)cycloheptane-1-carboxamide
CID 54889423
1-formamido-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 15065034
4-(4-methoxyanilino)oxane-4-carboxamide
CID 54889147
1-(4-methoxyanilino)-N-(1-thiophen-2-ylpropyl)cyclohexane-1-carboxamide
CID 131949619
methyl 1-[(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylate
CID 22907072
2-[1-[2-(4-methoxyanilino)-2-oxoethyl]cyclopentyl]acetate
CID 4077070
1-[(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 974157
1-(aminomethyl)-N-(4-methoxyphenyl)cyclooctan-1-amine
CID 65383457
1-(4-methoxyanilino)-3-methylcyclopentane-1-carboxamide
CID 64516643
(1-aminocyclohexyl)methyl N-(4-methoxyphenyl)carbamate
CID 79337138

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyanilino)cyclohexane-1-carboxylate?
The IUPAC name of 1-(4-methoxyanilino)cyclohexane-1-carboxylate (CID 7018136) is 1-(4-methoxyanilino)cyclohexane-1-carboxylate.
What is the SMILES notation for 1-(4-methoxyanilino)cyclohexane-1-carboxylate?
The canonical SMILES for 1-(4-methoxyanilino)cyclohexane-1-carboxylate is COc1ccc(NC2(C(=O)[O-])CCCCC2)cc1.
What is the InChIKey of 1-(4-methoxyanilino)cyclohexane-1-carboxylate?
The InChIKey is NZMAVUAAODMKSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19NO3/c1-18-12-7-5-11(6-8-12)15-14(13(16)17)9-3-2-4-10-14/h5-8,15H,2-4,9-10H2,1H3,(H,16,17)/p-1.
What are the key properties of 1-(4-methoxyanilino)cyclohexane-1-carboxylate?
1-(4-methoxyanilino)cyclohexane-1-carboxylate has a molecular weight of 248.30 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyanilino)cyclohexane-1-carboxylate is sourced from PubChem (CID 7018136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).