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'}

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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).