4-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-benzyl-4-oxobutanoic acid

C20H21NO5 — CID 650687

IUPAC4-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-benzyl-4-oxobutanoic acid
SMILESO=C(CC(Cc1ccccc1)C(=O)O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H21NO5/c22-19(12-16(20(23)24)10-14-4-2-1-3-5-14)21-9-8-15-6-7-17-18(11-15)26-13-25-17/h1-7,11,16H,8-10,12-13H2,(H,21,22)(H,23,24)
InChIKeyTZQNOYYLGGWHHB-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.41
Rot. Bonds8

About 4-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-benzyl-4-oxobutanoic acid

4-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-benzyl-4-oxobutanoic acid (PubChem CID 650687) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-benzyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-benzyl-4-oxobutanoic acid
PubChem CID650687
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name4-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-benzyl-4-oxobutanoic acid
SMILESO=C(CC(Cc1ccccc1)C(=O)O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H21NO5/c22-19(12-16(20(23)24)10-14-4-2-1-3-5-14)21-9-8-15-6-7-17-18(11-15)26-13-25-17/h1-7,11,16H,8-10,12-13H2,(H,21,22)(H,23,24)
InChIKeyTZQNOYYLGGWHHB-UHFFFAOYSA-N
XLogP2.41
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide
CID 669595
N-(2-(3,4-Dimethoxyphenyl)ethyl)-2-(4-methoxyphenyl)acetamide
CID 4321627
(E)-N-(2-(1,3-benzodioxol-5-yl)ethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 18159637
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)propanamide
CID 1529576
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 871055
L-Phenylalanine, N-(5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)-
CID 44153421
N-((2S)-3-(1,3-Benzodioxol-5-yl)-2-(mercaptomethyl)-1-oxopropyl)-L-alanine
CID 9818189
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(2-methyl-1-phenylpropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 10720982
(R)-3-Benzo[1,3]dioxol-5-yl-3-{[(R)-1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 44366375
N-(1,3-benzodioxol-5-ylmethyl)-3-phenylpropanamide
CID 673798
N-(1,3-benzodioxol-5-ylmethyl)cyclohexanecarboxamide
CID 683219
N-(1,3-benzodioxol-5-ylmethyl)-3-methoxybenzamide
CID 790127

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-benzyl-4-oxobutanoic acid?
The IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-benzyl-4-oxobutanoic acid (CID 650687) is 4-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-benzyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-benzyl-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-benzyl-4-oxobutanoic acid is O=C(CC(Cc1ccccc1)C(=O)O)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of 4-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-benzyl-4-oxobutanoic acid?
The InChIKey is TZQNOYYLGGWHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c22-19(12-16(20(23)24)10-14-4-2-1-3-5-14)21-9-8-15-6-7-17-18(11-15)26-13-25-17/h1-7,11,16H,8-10,12-13H2,(H,21,22)(H,23,24).
What are the key properties of 4-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-benzyl-4-oxobutanoic acid?
4-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-benzyl-4-oxobutanoic acid has a molecular weight of 355.39 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-benzyl-4-oxobutanoic acid is sourced from PubChem (CID 650687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).