1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid

C25H31NO5 — CID 67168523

IUPAC1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCOc1ccc(C(=O)NC2(C(=O)O)CCC(C)CC2)cc1OCCc1cccc(C)c1
InChIInChI=1S/C25H31NO5/c1-17-9-12-25(13-10-17,24(28)29)26-23(27)20-7-8-21(30-3)22(16-20)31-14-11-19-6-4-5-18(2)15-19/h4-8,15-17H,9-14H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyZDTKXBCOHDYDPY-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.39
Rot. Bonds8

About 1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid

1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 67168523) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid
PubChem CID67168523
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Name1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCOc1ccc(C(=O)NC2(C(=O)O)CCC(C)CC2)cc1OCCc1cccc(C)c1
InChIInChI=1S/C25H31NO5/c1-17-9-12-25(13-10-17,24(28)29)26-23(27)20-7-8-21(30-3)22(16-20)31-14-11-19-6-4-5-18(2)15-19/h4-8,15-17H,9-14H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyZDTKXBCOHDYDPY-UHFFFAOYSA-N
XLogP4.39
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[4-(2-methoxyethoxy)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 67170183
ethyl 1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylate
CID 67168969
3-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]bicyclo[3.2.1]octane-3-carboxylic acid
CID 171353944
1-[[6-methoxy-5-[2-(3-methylphenyl)ethoxy]pyridine-3-carbonyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 67168913
1-[2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-4-methylcyclohexane-1-carboxylic acid
CID 158295505
4,7-difluoro-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076632
methyl 4-hydroxy-1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]cycloheptane-1-carboxylate
CID 67170000
5-methoxy-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076274
1-[[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 67170994
methyl 1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylidenecyclohexane-1-carboxylate
CID 67170182
4-methoxy-N-(2-methyl-1,3-dihydroinden-2-yl)-3-[2-(3-methylphenyl)ethoxy]benzamide
CID 169173043
4-ethyl-1-[[3-[2-(3-methylphenyl)ethoxy]-4-(oxetan-3-yl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 67170579

Frequently Asked Questions

What is the IUPAC name of 1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid (CID 67168523) is 1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid is COc1ccc(C(=O)NC2(C(=O)O)CCC(C)CC2)cc1OCCc1cccc(C)c1.
What is the InChIKey of 1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is ZDTKXBCOHDYDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5/c1-17-9-12-25(13-10-17,24(28)29)26-23(27)20-7-8-21(30-3)22(16-20)31-14-11-19-6-4-5-18(2)15-19/h4-8,15-17H,9-14H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid?
1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 425.53 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 67168523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).