4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxobutanoic acid

C19H27N3O6 — CID 53369049

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
SMILESO=C(CC(CN1CCN(CCO)CC1)C(=O)O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H27N3O6/c23-8-7-21-3-5-22(6-4-21)13-14(19(25)26)11-18(24)20-15-1-2-16-17(12-15)28-10-9-27-16/h1-2,12,14,23H,3-11,13H2,(H,20,24)(H,25,26)
InChIKeyIQHYSKPVXLMYOE-UHFFFAOYSA-N
MW393.44 g/mol
LogP0.10
Rot. Bonds8

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxobutanoic acid

4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxobutanoic acid (PubChem CID 53369049) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
PubChem CID53369049
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
SMILESO=C(CC(CN1CCN(CCO)CC1)C(=O)O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H27N3O6/c23-8-7-21-3-5-22(6-4-21)13-14(19(25)26)11-18(24)20-15-1-2-16-17(12-15)28-10-9-27-16/h1-2,12,14,23H,3-11,13H2,(H,20,24)(H,25,26)
InChIKeyIQHYSKPVXLMYOE-UHFFFAOYSA-N
XLogP0.10
TPSA111.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxobutanoic 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

(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid
CID 95390853
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 52996810
(2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid
CID 95388581
(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid
CID 95391850
(2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid
CID 95391849
(2S)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 95390241
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazin-1-yl)propanamide
CID 704893
(2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 95389490
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 30957498
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylbutanamide
CID 2948413
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanediamide
CID 82122330
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ylacetamide chloride
CID 21228925

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxobutanoic acid?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxobutanoic acid (CID 53369049) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxobutanoic acid?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxobutanoic acid is O=C(CC(CN1CCN(CCO)CC1)C(=O)O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxobutanoic acid?
The InChIKey is IQHYSKPVXLMYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6/c23-8-7-21-3-5-22(6-4-21)13-14(19(25)26)11-18(24)20-15-1-2-16-17(12-15)28-10-9-27-16/h1-2,12,14,23H,3-11,13H2,(H,20,24)(H,25,26).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxobutanoic acid?
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxobutanoic acid has a molecular weight of 393.44 g/mol, XLogP of 0.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxobutanoic acid is sourced from PubChem (CID 53369049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).