4-[[[4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid

C26H33ClN2O4 — CID 138505269

IUPAC4-[[[4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCc1cc(C(=O)NCC2CCC(C(=O)O)CC2)ccc1NC(C)c1cc(Cl)ccc1OC
InChIInChI=1S/C26H33ClN2O4/c1-4-18-13-20(25(30)28-15-17-5-7-19(8-6-17)26(31)32)9-11-23(18)29-16(2)22-14-21(27)10-12-24(22)33-3/h9-14,16-17,19,29H,4-8,15H2,1-3H3,(H,28,30)(H,31,32)
InChIKeyLFMMUJOGZJFDTA-UHFFFAOYSA-N
MW473.01 g/mol
LogP5.70
Rot. Bonds9

About 4-[[[4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 138505269) has the molecular formula C26H33ClN2O4 and a molecular weight of 473.01 g/mol. Its IUPAC name is 4-[[[4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID138505269
Molecular FormulaC26H33ClN2O4
Molecular Weight473.01 g/mol
Exact Mass472.21
IUPAC Name4-[[[4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCc1cc(C(=O)NCC2CCC(C(=O)O)CC2)ccc1NC(C)c1cc(Cl)ccc1OC
InChIInChI=1S/C26H33ClN2O4/c1-4-18-13-20(25(30)28-15-17-5-7-19(8-6-17)26(31)32)9-11-23(18)29-16(2)22-14-21(27)10-12-24(22)33-3/h9-14,16-17,19,29H,4-8,15H2,1-3H3,(H,28,30)(H,31,32)
InChIKeyLFMMUJOGZJFDTA-UHFFFAOYSA-N
XLogP5.70
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.01
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[[4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[[[4-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-3-cyanobenzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138517099
4-[[[4-[[(1S)-1-(5-chloro-2-ethylphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 162612047
4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoic acid
CID 138505128
4-[[[5-chloro-6-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138517001
4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-methylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138505060
4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138517098
4-[[[6-[[(1R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl]amino]-5-cyanopyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138505219
4-[[[6-[1-[5-bromo-2-(2-methoxyethoxy)phenyl]ethylamino]-5-chloropyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138505235
4-[[[3-cyano-4-[1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138504957
2-(5-chloro-2-methoxyphenyl)-2-(cyclopropylmethylamino)acetic acid
CID 112515035
3-amino-N-(cyclopropylmethyl)-4-methoxybenzamide
CID 16788362
N-[(4-chlorocyclohexyl)methyl]-3-methoxy-4-methylbenzamide
CID 106133824

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 138505269) is 4-[[[4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid is CCc1cc(C(=O)NCC2CCC(C(=O)O)CC2)ccc1NC(C)c1cc(Cl)ccc1OC.
What is the InChIKey of 4-[[[4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is LFMMUJOGZJFDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O4/c1-4-18-13-20(25(30)28-15-17-5-7-19(8-6-17)26(31)32)9-11-23(18)29-16(2)22-14-21(27)10-12-24(22)33-3/h9-14,16-17,19,29H,4-8,15H2,1-3H3,(H,28,30)(H,31,32).
What are the key properties of 4-[[[4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 473.01 g/mol, XLogP of 5.70, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138505269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).