2-chloro-4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid

C29H38ClNO9 — CID 175820909

IUPAC2-chloro-4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCOCC1(CCc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H30ClNO2.C6H8O7/c1-2-27-18-23(11-10-19-6-4-3-5-7-19)12-14-25(15-13-23)17-20-8-9-22(26)21(24)16-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-9,16,26H,2,10-15,17-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyUHNZUIMLJUONOB-UHFFFAOYSA-N
MW580.07 g/mol
LogP4.05
Rot. Bonds13

About 2-chloro-4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid

2-chloro-4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 175820909) has the molecular formula C29H38ClNO9 and a molecular weight of 580.07 g/mol. Its IUPAC name is 2-chloro-4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-chloro-4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID175820909
Molecular FormulaC29H38ClNO9
Molecular Weight580.07 g/mol
Exact Mass579.22
IUPAC Name2-chloro-4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCOCC1(CCc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H30ClNO2.C6H8O7/c1-2-27-18-23(11-10-19-6-4-3-5-7-19)12-14-25(15-13-23)17-20-8-9-22(26)21(24)16-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-9,16,26H,2,10-15,17-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyUHNZUIMLJUONOB-UHFFFAOYSA-N
XLogP4.05
TPSA164.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.07
LogP ≤ 54.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenol
CID 162430253
[3-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl] N-methylcarbamate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175820945
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
[4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]urea
CID 135322566
N-[4-[[(3S)-3-(ethoxymethyl)-3-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]acetamide
CID 135322598
2-[4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-1,3,4-thiadiazole
CID 135322739
4-(ethoxymethyl)-4-(2-phenylethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine
CID 140909132
N-[4-[[4-(ethoxymethyl)-4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]phenyl]acetamide
CID 135323023
2-[4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 135322728
2-chloro-4-[(4-ethyl-4-methylpiperidin-1-yl)methyl]phenol
CID 82980138
3-[1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-4-yl]propanoic acid
CID 65062881
3-[[3-[2-(4-chlorophenyl)ethyl]-3-(ethoxymethyl)pyrrolidin-1-yl]methyl]pyridine
CID 135322793

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-chloro-4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 175820909) is 2-chloro-4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-chloro-4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-chloro-4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid is CCOCC1(CCc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-chloro-4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is UHNZUIMLJUONOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClNO2.C6H8O7/c1-2-27-18-23(11-10-19-6-4-3-5-7-19)12-14-25(15-13-23)17-20-8-9-22(26)21(24)16-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-9,16,26H,2,10-15,17-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-chloro-4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-chloro-4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 580.07 g/mol, XLogP of 4.05, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 175820909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).