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

C25H34N2O4 — CID 137497076

IUPAC3-[(4-aminocyclohexyl)-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid
SMILESCCN(c1cc(-c2ccc(OCCOC)cc2)cc(C(=O)O)c1C)C1CCC(N)CC1
InChIInChI=1S/C25H34N2O4/c1-4-27(21-9-7-20(26)8-10-21)24-16-19(15-23(17(24)2)25(28)29)18-5-11-22(12-6-18)31-14-13-30-3/h5-6,11-12,15-16,20-21H,4,7-10,13-14,26H2,1-3H3,(H,28,29)
InChIKeySDXSJPHHXAISFA-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.48
Rot. Bonds9

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

3-[(4-aminocyclohexyl)-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid (PubChem CID 137497076) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is 3-[(4-aminocyclohexyl)-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(4-aminocyclohexyl)-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid
PubChem CID137497076
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name3-[(4-aminocyclohexyl)-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid
SMILESCCN(c1cc(-c2ccc(OCCOC)cc2)cc(C(=O)O)c1C)C1CCC(N)CC1
InChIInChI=1S/C25H34N2O4/c1-4-27(21-9-7-20(26)8-10-21)24-16-19(15-23(17(24)2)25(28)29)18-5-11-22(12-6-18)31-14-13-30-3/h5-6,11-12,15-16,20-21H,4,7-10,13-14,26H2,1-3H3,(H,28,29)
InChIKeySDXSJPHHXAISFA-UHFFFAOYSA-N
XLogP4.48
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid
CID 90238093
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-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-2-ylmethyl)phenyl]benzoic acid
CID 175138234
methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(oxiran-2-yl)phenyl]benzoate
CID 145379558
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
2-[3-[4-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid
CID 135147400
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
4-[4-(2-methoxyethoxy)phenyl]cyclohexan-1-amine
CID 19693936
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 135147306
3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(4-piperidin-4-ylpiperazin-1-yl)phenyl]benzamide
CID 175906976

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminocyclohexyl)-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid?
The IUPAC name of 3-[(4-aminocyclohexyl)-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid (CID 137497076) is 3-[(4-aminocyclohexyl)-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(4-aminocyclohexyl)-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[(4-aminocyclohexyl)-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid is CCN(c1cc(-c2ccc(OCCOC)cc2)cc(C(=O)O)c1C)C1CCC(N)CC1.
What is the InChIKey of 3-[(4-aminocyclohexyl)-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid?
The InChIKey is SDXSJPHHXAISFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-4-27(21-9-7-20(26)8-10-21)24-16-19(15-23(17(24)2)25(28)29)18-5-11-22(12-6-18)31-14-13-30-3/h5-6,11-12,15-16,20-21H,4,7-10,13-14,26H2,1-3H3,(H,28,29).
What are the key properties of 3-[(4-aminocyclohexyl)-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid?
3-[(4-aminocyclohexyl)-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid has a molecular weight of 426.56 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminocyclohexyl)-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid is sourced from PubChem (CID 137497076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).