[3-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl] N-methylcarbamate;2-hydroxypropane-1,2,3-tricarboxylic acid

C31H42N2O10 — CID 175820945

IUPAC[3-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl] N-methylcarbamate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCOCC1(CCc2ccccc2)CCN(Cc2cccc(OC(=O)NC)c2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C25H34N2O3.C6H8O7/c1-3-29-20-25(13-12-21-8-5-4-6-9-21)14-16-27(17-15-25)19-22-10-7-11-23(18-22)30-24(28)26-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-11,18H,3,12-17,19-20H2,1-2H3,(H,26,28);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyMTLOUIWXNMOONP-UHFFFAOYSA-N
MW602.68 g/mol
LogP3.41
Rot. Bonds14

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

[3-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl] N-methylcarbamate;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 175820945) has the molecular formula C31H42N2O10 and a molecular weight of 602.68 g/mol. Its IUPAC name is [3-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl] N-methylcarbamate;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name[3-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl] N-methylcarbamate;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID175820945
Molecular FormulaC31H42N2O10
Molecular Weight602.68 g/mol
Exact Mass602.28
IUPAC Name[3-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl] N-methylcarbamate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCOCC1(CCc2ccccc2)CCN(Cc2cccc(OC(=O)NC)c2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C25H34N2O3.C6H8O7/c1-3-29-20-25(13-12-21-8-5-4-6-9-21)14-16-27(17-15-25)19-22-10-7-11-23(18-22)30-24(28)26-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-11,18H,3,12-17,19-20H2,1-2H3,(H,26,28);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyMTLOUIWXNMOONP-UHFFFAOYSA-N
XLogP3.41
TPSA182.93 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.68
LogP ≤ 53.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175820909
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
2-chloro-4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenol
CID 162430253
N-[4-[[(3S)-3-(ethoxymethyl)-3-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]acetamide
CID 135322598
N-[4-(2-fluorophenyl)-1-[(3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671352
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
2-[4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 135322728
2-hydroxypropane-1,2,3-tricarboxylic acid;[2-[3-(4-hydroxythian-4-yl)prop-2-ynoxy]-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate
CID 70160993
ethyl 1-(naphthalen-2-ylmethyl)-4-(2-phenylethyl)piperidine-4-carboxylate
CID 10024006
ethyl 4-(methylamino)-1-(2-phenylethyl)piperidine-4-carboxylate
CID 60791020

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl] N-methylcarbamate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of [3-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl] N-methylcarbamate;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 175820945) is [3-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl] N-methylcarbamate;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for [3-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl] N-methylcarbamate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for [3-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl] N-methylcarbamate;2-hydroxypropane-1,2,3-tricarboxylic acid is CCOCC1(CCc2ccccc2)CCN(Cc2cccc(OC(=O)NC)c2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of [3-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl] N-methylcarbamate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is MTLOUIWXNMOONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3.C6H8O7/c1-3-29-20-25(13-12-21-8-5-4-6-9-21)14-16-27(17-15-25)19-22-10-7-11-23(18-22)30-24(28)26-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-11,18H,3,12-17,19-20H2,1-2H3,(H,26,28);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of [3-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl] N-methylcarbamate;2-hydroxypropane-1,2,3-tricarboxylic acid?
[3-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl] N-methylcarbamate;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 602.68 g/mol, XLogP of 3.41, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl] N-methylcarbamate;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 175820945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).