4-[[[3-cyano-4-[1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylic acid

C26H31N3O5 — CID 138504957

IUPAC4-[[[3-cyano-4-[1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCc1cc(C(C)Oc2ccc(C(=O)NCC3CCC(C(=O)O)CC3)cc2C#N)c(OC)cn1
InChIInChI=1S/C26H31N3O5/c1-4-21-12-22(24(33-3)15-28-21)16(2)34-23-10-9-19(11-20(23)13-27)25(30)29-14-17-5-7-18(8-6-17)26(31)32/h9-12,15-18H,4-8,14H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyJMHMHVHZPXBPLS-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.29
Rot. Bonds9

About 4-[[[3-cyano-4-[1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[3-cyano-4-[1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 138504957) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 4-[[[3-cyano-4-[1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[3-cyano-4-[1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID138504957
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name4-[[[3-cyano-4-[1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCc1cc(C(C)Oc2ccc(C(=O)NCC3CCC(C(=O)O)CC3)cc2C#N)c(OC)cn1
InChIInChI=1S/C26H31N3O5/c1-4-21-12-22(24(33-3)15-28-21)16(2)34-23-10-9-19(11-20(23)13-27)25(30)29-14-17-5-7-18(8-6-17)26(31)32/h9-12,15-18H,4-8,14H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyJMHMHVHZPXBPLS-UHFFFAOYSA-N
XLogP4.29
TPSA121.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[[3-cyano-4-[1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

3-cyano-4-[(1S)-1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoic acid
CID 138505270
4-[[[4-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-3-cyanobenzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138517099
4-[[[6-[[(1R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl]amino]-5-cyanopyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138505219
4-[[[4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138505269
4-[[[5-chloro-6-[[(1S)-1-(5-cyano-2-methoxyphenyl)-2,2-dimethylpropyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138517164
4-[[[5-chloro-6-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138517001
N-[(4-aminocyclohexyl)methyl]-3,4-dimethoxybenzamide
CID 106124772
3-amino-N-(cyclopropylmethyl)-4-methoxybenzamide
CID 16788362
N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61034091
N-[(4-chlorocyclohexyl)methyl]-3-methoxy-4-methylbenzamide
CID 106133824
1-[[(3,4-dimethoxybenzoyl)amino]methyl]piperidine-4-carboxylic acid
CID 94778325
N-(cyclopropylmethyl)-3-methoxy-4-phenylmethoxybenzamide
CID 34822397

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-cyano-4-[1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[3-cyano-4-[1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 138504957) is 4-[[[3-cyano-4-[1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[3-cyano-4-[1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[3-cyano-4-[1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylic acid is CCc1cc(C(C)Oc2ccc(C(=O)NCC3CCC(C(=O)O)CC3)cc2C#N)c(OC)cn1.
What is the InChIKey of 4-[[[3-cyano-4-[1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is JMHMHVHZPXBPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-4-21-12-22(24(33-3)15-28-21)16(2)34-23-10-9-19(11-20(23)13-27)25(30)29-14-17-5-7-18(8-6-17)26(31)32/h9-12,15-18H,4-8,14H2,1-3H3,(H,29,30)(H,31,32).
What are the key properties of 4-[[[3-cyano-4-[1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[3-cyano-4-[1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 465.55 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-cyano-4-[1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138504957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).