3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid

C27H38N2O4 — CID 90238093

IUPAC3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid
SMILESCCN(c1cc(-c2ccc(OCCOC)cc2)cc(C(=O)O)c1C)C1CCC(N(C)C)CC1
InChIInChI=1S/C27H38N2O4/c1-6-29(23-11-9-22(10-12-23)28(3)4)26-18-21(17-25(19(26)2)27(30)31)20-7-13-24(14-8-20)33-16-15-32-5/h7-8,13-14,17-18,22-23H,6,9-12,15-16H2,1-5H3,(H,30,31)
InChIKeyYAICXFFWTVEHDW-UHFFFAOYSA-N
MW454.61 g/mol
LogP5.08
Rot. Bonds10

About 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid

3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid (PubChem CID 90238093) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid
PubChem CID90238093
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC Name3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid
SMILESCCN(c1cc(-c2ccc(OCCOC)cc2)cc(C(=O)O)c1C)C1CCC(N(C)C)CC1
InChIInChI=1S/C27H38N2O4/c1-6-29(23-11-9-22(10-12-23)28(3)4)26-18-21(17-25(19(26)2)27(30)31)20-7-13-24(14-8-20)33-16-15-32-5/h7-8,13-14,17-18,22-23H,6,9-12,15-16H2,1-5H3,(H,30,31)
InChIKeyYAICXFFWTVEHDW-UHFFFAOYSA-N
XLogP5.08
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid with MolForge

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Related Compounds

3-[(4-aminocyclohexyl)-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid
CID 137497076
3-[ethyl(oxan-4-yl)amino]-5-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 130276635
[4-[3-[(2,6-dimethyl-4-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-propylanilino]cyclohexyl]carbamic acid
CID 90241785
3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2-hydroxy-4,6-dimethyl-1,2-dihydropyridin-3-yl)methyl]-2-methyl-5-(4-methylsulfonylphenyl)benzamide
CID 130402860
3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(2-methylpyrimidin-5-yl)benzamide
CID 70872436
methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(oxiran-2-yl)phenyl]benzoate
CID 145379558
5-(4-butoxyphenyl)-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide;methane
CID 159508406
5-cyano-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoic acid
CID 156784024
3-[ethyl(oxan-4-yl)amino]-5-(4'-fluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-2-methylbenzoic acid
CID 155152916
3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 70872589
3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-4-methanimidoyl-2-methyl-5-(methylamino)benzoic acid
CID 142345888
benzyl 4-[3-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propyl]piperazine-1-carboxylate
CID 135167722

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid?
The IUPAC name of 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid (CID 90238093) is 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid is CCN(c1cc(-c2ccc(OCCOC)cc2)cc(C(=O)O)c1C)C1CCC(N(C)C)CC1.
What is the InChIKey of 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid?
The InChIKey is YAICXFFWTVEHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-6-29(23-11-9-22(10-12-23)28(3)4)26-18-21(17-25(19(26)2)27(30)31)20-7-13-24(14-8-20)33-16-15-32-5/h7-8,13-14,17-18,22-23H,6,9-12,15-16H2,1-5H3,(H,30,31).
What are the key properties of 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid?
3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid has a molecular weight of 454.61 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid is sourced from PubChem (CID 90238093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).