6-[2-[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]ethyl]-3H-1,3-benzoxazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid

C31H40N2O10 — CID 175820912

IUPAC6-[2-[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]ethyl]-3H-1,3-benzoxazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCOCC1(CCc2ccccc2)CCN(CCc2ccc3[nH]c(=O)oc3c2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C25H32N2O3.C6H8O7/c1-2-29-19-25(12-10-20-6-4-3-5-7-20)13-16-27(17-14-25)15-11-21-8-9-22-23(18-21)30-24(28)26-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-9,18H,2,10-17,19H2,1H3,(H,26,28);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyUCHUTGZGTFVZQT-UHFFFAOYSA-N
MW600.67 g/mol
LogP3.17
Rot. Bonds14

About 6-[2-[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]ethyl]-3H-1,3-benzoxazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid

6-[2-[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]ethyl]-3H-1,3-benzoxazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 175820912) has the molecular formula C31H40N2O10 and a molecular weight of 600.67 g/mol. Its IUPAC name is 6-[2-[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]ethyl]-3H-1,3-benzoxazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name6-[2-[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]ethyl]-3H-1,3-benzoxazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID175820912
Molecular FormulaC31H40N2O10
Molecular Weight600.67 g/mol
Exact Mass600.27
IUPAC Name6-[2-[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]ethyl]-3H-1,3-benzoxazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCOCC1(CCc2ccccc2)CCN(CCc2ccc3[nH]c(=O)oc3c2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C25H32N2O3.C6H8O7/c1-2-29-19-25(12-10-20-6-4-3-5-7-20)13-16-27(17-14-25)15-11-21-8-9-22-23(18-21)30-24(28)26-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-9,18H,2,10-17,19H2,1H3,(H,26,28);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyUCHUTGZGTFVZQT-UHFFFAOYSA-N
XLogP3.17
TPSA190.60 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.67
LogP ≤ 53.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 6-[2-[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]ethyl]-3H-1,3-benzoxazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]ethyl]-3H-1,3-benzoxazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 6-[2-[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]ethyl]-3H-1,3-benzoxazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 175820912) is 6-[2-[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]ethyl]-3H-1,3-benzoxazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 6-[2-[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]ethyl]-3H-1,3-benzoxazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 6-[2-[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]ethyl]-3H-1,3-benzoxazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid is CCOCC1(CCc2ccccc2)CCN(CCc2ccc3[nH]c(=O)oc3c2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 6-[2-[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]ethyl]-3H-1,3-benzoxazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is UCHUTGZGTFVZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3.C6H8O7/c1-2-29-19-25(12-10-20-6-4-3-5-7-20)13-16-27(17-14-25)15-11-21-8-9-22-23(18-21)30-24(28)26-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-9,18H,2,10-17,19H2,1H3,(H,26,28);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 6-[2-[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]ethyl]-3H-1,3-benzoxazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
6-[2-[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]ethyl]-3H-1,3-benzoxazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 600.67 g/mol, XLogP of 3.17, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]ethyl]-3H-1,3-benzoxazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 175820912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).