2-[2-(carboxymethoxy)-4-[2-[methyl(3-piperidin-4-ylprop-2-enoyl)amino]acetyl]phenoxy]acetic acid

C21H26N2O8 — CID 67135483

IUPAC2-[2-(carboxymethoxy)-4-[2-[methyl(3-piperidin-4-ylprop-2-enoyl)amino]acetyl]phenoxy]acetic acid
SMILESCN(CC(=O)c1ccc(OCC(=O)O)c(OCC(=O)O)c1)C(=O)C=CC1CCNCC1
InChIInChI=1S/C21H26N2O8/c1-23(19(25)5-2-14-6-8-22-9-7-14)11-16(24)15-3-4-17(30-12-20(26)27)18(10-15)31-13-21(28)29/h2-5,10,14,22H,6-9,11-13H2,1H3,(H,26,27)(H,28,29)
InChIKeyHFKACJIGVWAJRR-UHFFFAOYSA-N
MW434.45 g/mol
LogP0.81
Rot. Bonds11

About 2-[2-(carboxymethoxy)-4-[2-[methyl(3-piperidin-4-ylprop-2-enoyl)amino]acetyl]phenoxy]acetic acid

2-[2-(carboxymethoxy)-4-[2-[methyl(3-piperidin-4-ylprop-2-enoyl)amino]acetyl]phenoxy]acetic acid (PubChem CID 67135483) has the molecular formula C21H26N2O8 and a molecular weight of 434.45 g/mol. Its IUPAC name is 2-[2-(carboxymethoxy)-4-[2-[methyl(3-piperidin-4-ylprop-2-enoyl)amino]acetyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(carboxymethoxy)-4-[2-[methyl(3-piperidin-4-ylprop-2-enoyl)amino]acetyl]phenoxy]acetic acid
PubChem CID67135483
Molecular FormulaC21H26N2O8
Molecular Weight434.45 g/mol
Exact Mass434.17
IUPAC Name2-[2-(carboxymethoxy)-4-[2-[methyl(3-piperidin-4-ylprop-2-enoyl)amino]acetyl]phenoxy]acetic acid
SMILESCN(CC(=O)c1ccc(OCC(=O)O)c(OCC(=O)O)c1)C(=O)C=CC1CCNCC1
InChIInChI=1S/C21H26N2O8/c1-23(19(25)5-2-14-6-8-22-9-7-14)11-16(24)15-3-4-17(30-12-20(26)27)18(10-15)31-13-21(28)29/h2-5,10,14,22H,6-9,11-13H2,1H3,(H,26,27)(H,28,29)
InChIKeyHFKACJIGVWAJRR-UHFFFAOYSA-N
XLogP0.81
TPSA142.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(carboxymethoxy)-4-[2-[(4-cyanobenzoyl)-methylamino]acetyl]phenoxy]acetic acid
CID 67569255
2-[2-(carboxymethoxy)-4-[[(2-piperidin-4-ylacetyl)amino]carbamoyl]phenoxy]acetic acid
CID 19610524
N-methyl-N-piperidin-4-yl-3,4-dipropoxybenzamide
CID 119443973
2-[4-(2-bromoacetyl)-2-methoxyphenoxy]acetic acid
CID 140988709
2-[2-ethoxy-4-(3-methylbutanoyl)phenoxy]acetic acid
CID 154190033
2-[2-(2-nitroso-2-oxoethoxy)-4-propanoylphenoxy]acetic acid
CID 131990889
N-piperidin-4-yl-3,4-dipropoxy-N-propylbenzamide
CID 119825767
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] piperidine-4-carboxylate
CID 174964194
2-[4-[cyclopropyl(3-methylpentan-2-yl)carbamoyl]-2-ethoxyphenoxy]acetic acid
CID 119184410
2-[2-ethoxy-4-[methyl-[(4-methylphenyl)methyl]carbamoyl]phenoxy]acetic acid
CID 119179457
2-[2-ethoxy-4-[ethyl(phenyl)carbamoyl]phenoxy]acetic acid
CID 119179131
benzyl N-[2-[3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-N-methylcarbamate
CID 146186944

Frequently Asked Questions

What is the IUPAC name of 2-[2-(carboxymethoxy)-4-[2-[methyl(3-piperidin-4-ylprop-2-enoyl)amino]acetyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-(carboxymethoxy)-4-[2-[methyl(3-piperidin-4-ylprop-2-enoyl)amino]acetyl]phenoxy]acetic acid (CID 67135483) is 2-[2-(carboxymethoxy)-4-[2-[methyl(3-piperidin-4-ylprop-2-enoyl)amino]acetyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(carboxymethoxy)-4-[2-[methyl(3-piperidin-4-ylprop-2-enoyl)amino]acetyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-(carboxymethoxy)-4-[2-[methyl(3-piperidin-4-ylprop-2-enoyl)amino]acetyl]phenoxy]acetic acid is CN(CC(=O)c1ccc(OCC(=O)O)c(OCC(=O)O)c1)C(=O)C=CC1CCNCC1.
What is the InChIKey of 2-[2-(carboxymethoxy)-4-[2-[methyl(3-piperidin-4-ylprop-2-enoyl)amino]acetyl]phenoxy]acetic acid?
The InChIKey is HFKACJIGVWAJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O8/c1-23(19(25)5-2-14-6-8-22-9-7-14)11-16(24)15-3-4-17(30-12-20(26)27)18(10-15)31-13-21(28)29/h2-5,10,14,22H,6-9,11-13H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-[2-(carboxymethoxy)-4-[2-[methyl(3-piperidin-4-ylprop-2-enoyl)amino]acetyl]phenoxy]acetic acid?
2-[2-(carboxymethoxy)-4-[2-[methyl(3-piperidin-4-ylprop-2-enoyl)amino]acetyl]phenoxy]acetic acid has a molecular weight of 434.45 g/mol, XLogP of 0.81, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carboxymethoxy)-4-[2-[methyl(3-piperidin-4-ylprop-2-enoyl)amino]acetyl]phenoxy]acetic acid is sourced from PubChem (CID 67135483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).