1-[[(2,3,4-trimethoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid

C18H25NO6 — CID 120544364

IUPAC1-[[(2,3,4-trimethoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(C(=O)NCC2(C(=O)O)CCCCC2)c(OC)c1OC
InChIInChI=1S/C18H25NO6/c1-23-13-8-7-12(14(24-2)15(13)25-3)16(20)19-11-18(17(21)22)9-5-4-6-10-18/h7-8H,4-6,9-11H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyAAWJIINWVKEPTR-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.48
Rot. Bonds7

About 1-[[(2,3,4-trimethoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid

1-[[(2,3,4-trimethoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 120544364) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is 1-[[(2,3,4-trimethoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2,3,4-trimethoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID120544364
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name1-[[(2,3,4-trimethoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(C(=O)NCC2(C(=O)O)CCCCC2)c(OC)c1OC
InChIInChI=1S/C18H25NO6/c1-23-13-8-7-12(14(24-2)15(13)25-3)16(20)19-11-18(17(21)22)9-5-4-6-10-18/h7-8H,4-6,9-11H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyAAWJIINWVKEPTR-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,3,4-trimethoxy-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide
CID 2449625
1-[[(2-methoxy-5-methylsulfonylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120690142
1-[[(4-bromo-2-methoxybenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81361676
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2,3-dimethoxybenzamide
CID 115362436
1-[[(4-chloro-2-methoxybenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449594
1-[[[2-(difluoromethoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544682
1-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120543771
1-[[(2-prop-2-enoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544590
(1-methylcyclohexyl)-(2,3,4-trimethoxyphenyl)methanone
CID 106826594
1-[[(2-ethylbenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115432966
N-[(2S)-2-hydroxypropyl]-2,3,4-trimethoxybenzamide
CID 83030336
2,3,4-trimethoxy-N-prop-2-enylbenzamide
CID 7971428

Frequently Asked Questions

What is the IUPAC name of 1-[[(2,3,4-trimethoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(2,3,4-trimethoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 120544364) is 1-[[(2,3,4-trimethoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2,3,4-trimethoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(2,3,4-trimethoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid is COc1ccc(C(=O)NCC2(C(=O)O)CCCCC2)c(OC)c1OC.
What is the InChIKey of 1-[[(2,3,4-trimethoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is AAWJIINWVKEPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6/c1-23-13-8-7-12(14(24-2)15(13)25-3)16(20)19-11-18(17(21)22)9-5-4-6-10-18/h7-8H,4-6,9-11H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 1-[[(2,3,4-trimethoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
1-[[(2,3,4-trimethoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 351.40 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2,3,4-trimethoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120544364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).