2-[4-[[[4-(1,3-benzodioxol-5-yl)benzoyl]-propylamino]methyl]phenoxy]acetic acid

C26H25NO6 — CID 71597989

IUPAC2-[4-[[[4-(1,3-benzodioxol-5-yl)benzoyl]-propylamino]methyl]phenoxy]acetic acid
SMILESCCCN(Cc1ccc(OCC(=O)O)cc1)C(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H25NO6/c1-2-13-27(15-18-3-10-22(11-4-18)31-16-25(28)29)26(30)20-7-5-19(6-8-20)21-9-12-23-24(14-21)33-17-32-23/h3-12,14H,2,13,15-17H2,1H3,(H,28,29)
InChIKeyJCXODHLVEFCOSS-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.60
Rot. Bonds9

About 2-[4-[[[4-(1,3-benzodioxol-5-yl)benzoyl]-propylamino]methyl]phenoxy]acetic acid

2-[4-[[[4-(1,3-benzodioxol-5-yl)benzoyl]-propylamino]methyl]phenoxy]acetic acid (PubChem CID 71597989) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-[4-[[[4-(1,3-benzodioxol-5-yl)benzoyl]-propylamino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[[4-(1,3-benzodioxol-5-yl)benzoyl]-propylamino]methyl]phenoxy]acetic acid
PubChem CID71597989
Molecular FormulaC26H25NO6
Molecular Weight447.49 g/mol
Exact Mass447.17
IUPAC Name2-[4-[[[4-(1,3-benzodioxol-5-yl)benzoyl]-propylamino]methyl]phenoxy]acetic acid
SMILESCCCN(Cc1ccc(OCC(=O)O)cc1)C(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H25NO6/c1-2-13-27(15-18-3-10-22(11-4-18)31-16-25(28)29)26(30)20-7-5-19(6-8-20)21-9-12-23-24(14-21)33-17-32-23/h3-12,14H,2,13,15-17H2,1H3,(H,28,29)
InChIKeyJCXODHLVEFCOSS-UHFFFAOYSA-N
XLogP4.60
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[[4-(1,3-benzodioxol-5-yl)benzoyl]-propylamino]methyl]phenoxy]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-(1,3-benzodioxol-5-yl)-N,N-dibutylbenzamide
CID 90681751
N-benzyl-N-propyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134028436
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
CID 42724439
2-[4-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)ethyl]phenoxy]acetic acid
CID 119255550
4-[4-[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]phenoxy]benzamide
CID 56545443
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
N-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 42773032
2-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]-2-ethoxyphenoxy]acetic acid
CID 119179699
2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid
CID 66775190
N-benzyl-N-[2-[benzyl-(4-propoxybenzoyl)amino]ethyl]-4-propoxybenzamide
CID 4939619
N-[2-(3-methoxyphenyl)ethyl]-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 11365419
4-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-N-methylbenzamide
CID 118778970

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[4-(1,3-benzodioxol-5-yl)benzoyl]-propylamino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[[4-(1,3-benzodioxol-5-yl)benzoyl]-propylamino]methyl]phenoxy]acetic acid (CID 71597989) is 2-[4-[[[4-(1,3-benzodioxol-5-yl)benzoyl]-propylamino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[[4-(1,3-benzodioxol-5-yl)benzoyl]-propylamino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[[4-(1,3-benzodioxol-5-yl)benzoyl]-propylamino]methyl]phenoxy]acetic acid is CCCN(Cc1ccc(OCC(=O)O)cc1)C(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-[4-[[[4-(1,3-benzodioxol-5-yl)benzoyl]-propylamino]methyl]phenoxy]acetic acid?
The InChIKey is JCXODHLVEFCOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6/c1-2-13-27(15-18-3-10-22(11-4-18)31-16-25(28)29)26(30)20-7-5-19(6-8-20)21-9-12-23-24(14-21)33-17-32-23/h3-12,14H,2,13,15-17H2,1H3,(H,28,29).
What are the key properties of 2-[4-[[[4-(1,3-benzodioxol-5-yl)benzoyl]-propylamino]methyl]phenoxy]acetic acid?
2-[4-[[[4-(1,3-benzodioxol-5-yl)benzoyl]-propylamino]methyl]phenoxy]acetic acid has a molecular weight of 447.49 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[4-(1,3-benzodioxol-5-yl)benzoyl]-propylamino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 71597989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).