1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]cyclohexane-1-carboxylic acid

C18H25NO6 — CID 24535570

IUPAC1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(NC(=O)CC2(C(=O)O)CCCCC2)cc(OC)c1OC
InChIInChI=1S/C18H25NO6/c1-23-13-9-12(10-14(24-2)16(13)25-3)19-15(20)11-18(17(21)22)7-5-4-6-8-18/h9-10H,4-8,11H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyCRJSNHQBKKWAGP-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.08
Rot. Bonds7

About 1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]cyclohexane-1-carboxylic acid

1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]cyclohexane-1-carboxylic acid (PubChem CID 24535570) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is 1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]cyclohexane-1-carboxylic acid
PubChem CID24535570
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(NC(=O)CC2(C(=O)O)CCCCC2)cc(OC)c1OC
InChIInChI=1S/C18H25NO6/c1-23-13-9-12(10-14(24-2)16(13)25-3)19-15(20)11-18(17(21)22)7-5-4-6-8-18/h9-10H,4-8,11H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyCRJSNHQBKKWAGP-UHFFFAOYSA-N
XLogP3.08
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43396507
1-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 39965916
1-[2-[2-methoxy-5-(methylcarbamoyl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 56816635
1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]cycloheptane-1-carboxylic acid
CID 107587527
2-[cyclooctyl(methyl)amino]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 60609505
1-[2-(4-hydroxyanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 17442656
1-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 94277738
2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]sulfanylacetic acid
CID 115569395
1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43396506
1-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 43535047
1-[2-(4-chloroanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 17420083
1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]cyclopentane-1-carboxylic acid
CID 107587535

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]cyclohexane-1-carboxylic acid (CID 24535570) is 1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]cyclohexane-1-carboxylic acid is COc1cc(NC(=O)CC2(C(=O)O)CCCCC2)cc(OC)c1OC.
What is the InChIKey of 1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is CRJSNHQBKKWAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6/c1-23-13-9-12(10-14(24-2)16(13)25-3)19-15(20)11-18(17(21)22)7-5-4-6-8-18/h9-10H,4-8,11H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]cyclohexane-1-carboxylic acid?
1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 351.40 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24535570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).