1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

C23H35NO9 — CID 11202205

IUPAC1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCOc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H27NO2.C6H8O7/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-10,16,19H,4-6,11-13H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyAHVGFDYMWJRIPT-UHFFFAOYSA-N
MW469.53 g/mol
LogP1.79
Rot. Bonds10

About 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 11202205) has the molecular formula C23H35NO9 and a molecular weight of 469.53 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID11202205
Molecular FormulaC23H35NO9
Molecular Weight469.53 g/mol
Exact Mass469.23
IUPAC Name1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCOc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H27NO2.C6H8O7/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-10,16,19H,4-6,11-13H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyAHVGFDYMWJRIPT-UHFFFAOYSA-N
XLogP1.79
TPSA164.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 51.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 11202205) is 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is AHVGFDYMWJRIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2.C6H8O7/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-10,16,19H,4-6,11-13H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 469.53 g/mol, XLogP of 1.79, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 11202205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).