2-[4-[4-[(2-carboxycyclohexyl)amino]-3-methoxyphenyl]-2-methoxyanilino]cyclohexane-1-carboxylic acid

C28H36N2O6 — CID 67981434

IUPAC2-[4-[4-[(2-carboxycyclohexyl)amino]-3-methoxyphenyl]-2-methoxyanilino]cyclohexane-1-carboxylic acid
SMILESCOc1cc(-c2ccc(NC3CCCCC3C(=O)O)c(OC)c2)ccc1NC1CCCCC1C(=O)O
InChIInChI=1S/C28H36N2O6/c1-35-25-15-17(11-13-23(25)29-21-9-5-3-7-19(21)27(31)32)18-12-14-24(26(16-18)36-2)30-22-10-6-4-8-20(22)28(33)34/h11-16,19-22,29-30H,3-10H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyYQHHUACKLFTEDX-UHFFFAOYSA-N
MW496.60 g/mol
LogP5.48
Rot. Bonds9

About 2-[4-[4-[(2-carboxycyclohexyl)amino]-3-methoxyphenyl]-2-methoxyanilino]cyclohexane-1-carboxylic acid

2-[4-[4-[(2-carboxycyclohexyl)amino]-3-methoxyphenyl]-2-methoxyanilino]cyclohexane-1-carboxylic acid (PubChem CID 67981434) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is 2-[4-[4-[(2-carboxycyclohexyl)amino]-3-methoxyphenyl]-2-methoxyanilino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[4-[(2-carboxycyclohexyl)amino]-3-methoxyphenyl]-2-methoxyanilino]cyclohexane-1-carboxylic acid
PubChem CID67981434
Molecular FormulaC28H36N2O6
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC Name2-[4-[4-[(2-carboxycyclohexyl)amino]-3-methoxyphenyl]-2-methoxyanilino]cyclohexane-1-carboxylic acid
SMILESCOc1cc(-c2ccc(NC3CCCCC3C(=O)O)c(OC)c2)ccc1NC1CCCCC1C(=O)O
InChIInChI=1S/C28H36N2O6/c1-35-25-15-17(11-13-23(25)29-21-9-5-3-7-19(21)27(31)32)18-12-14-24(26(16-18)36-2)30-22-10-6-4-8-20(22)28(33)34/h11-16,19-22,29-30H,3-10H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyYQHHUACKLFTEDX-UHFFFAOYSA-N
XLogP5.48
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-[(2-carboxycyclohexyl)amino]-3-methoxyphenyl]-2-methoxyanilino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-(2,4-dimethoxyanilino)cyclobutane-1-carboxylic acid
CID 103231889
N-[4-[4-(cyclohexanecarbonylamino)-3-methoxyphenyl]-2-methoxyphenyl]cyclohexanecarboxamide
CID 3502281
2-[(4-bromo-2-methoxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 115368666
2-[4-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid
CID 65484778
2-(2-methylsulfonylanilino)cyclohexane-1-carboxylic acid
CID 64816669
2-(2-bromo-4-nitroanilino)cyclopentane-1-carboxylic acid
CID 64818204
trans-(1S,2S)-2-[(4-fluoro-3-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 124572084
2-[(4-chloro-2-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 64813698
2-[(4-bromo-2-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 115368665
trans-(1S,2S)-2-[[4-[4-[[(1R,2S)-2-carboxycyclohexanecarbonyl]amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 51622080
2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]cyclooctane-1-carboxylic acid
CID 120688810
2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]cyclohexane-1-carboxylic acid
CID 75303877

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2-carboxycyclohexyl)amino]-3-methoxyphenyl]-2-methoxyanilino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[4-[4-[(2-carboxycyclohexyl)amino]-3-methoxyphenyl]-2-methoxyanilino]cyclohexane-1-carboxylic acid (CID 67981434) is 2-[4-[4-[(2-carboxycyclohexyl)amino]-3-methoxyphenyl]-2-methoxyanilino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[4-[(2-carboxycyclohexyl)amino]-3-methoxyphenyl]-2-methoxyanilino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[4-[4-[(2-carboxycyclohexyl)amino]-3-methoxyphenyl]-2-methoxyanilino]cyclohexane-1-carboxylic acid is COc1cc(-c2ccc(NC3CCCCC3C(=O)O)c(OC)c2)ccc1NC1CCCCC1C(=O)O.
What is the InChIKey of 2-[4-[4-[(2-carboxycyclohexyl)amino]-3-methoxyphenyl]-2-methoxyanilino]cyclohexane-1-carboxylic acid?
The InChIKey is YQHHUACKLFTEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O6/c1-35-25-15-17(11-13-23(25)29-21-9-5-3-7-19(21)27(31)32)18-12-14-24(26(16-18)36-2)30-22-10-6-4-8-20(22)28(33)34/h11-16,19-22,29-30H,3-10H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 2-[4-[4-[(2-carboxycyclohexyl)amino]-3-methoxyphenyl]-2-methoxyanilino]cyclohexane-1-carboxylic acid?
2-[4-[4-[(2-carboxycyclohexyl)amino]-3-methoxyphenyl]-2-methoxyanilino]cyclohexane-1-carboxylic acid has a molecular weight of 496.60 g/mol, XLogP of 5.48, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2-carboxycyclohexyl)amino]-3-methoxyphenyl]-2-methoxyanilino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67981434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).