2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-(diethylamino)propanoic acid

C17H22N2O5 — CID 139214106

IUPAC2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-(diethylamino)propanoic acid
SMILESCCN(CC)CC(NC(=O)/C=C/c1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C17H22N2O5/c1-3-19(4-2)10-13(17(21)22)18-16(20)8-6-12-5-7-14-15(9-12)24-11-23-14/h5-9,13H,3-4,10-11H2,1-2H3,(H,18,20)(H,21,22)/b8-6+
InChIKeyDEVMXIATABZLAP-SOFGYWHQSA-N
MW334.37 g/mol
LogP1.34
Rot. Bonds8

About 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-(diethylamino)propanoic acid

2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-(diethylamino)propanoic acid (PubChem CID 139214106) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-(diethylamino)propanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-(diethylamino)propanoic acid
PubChem CID139214106
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-(diethylamino)propanoic acid
SMILESCCN(CC)CC(NC(=O)/C=C/c1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C17H22N2O5/c1-3-19(4-2)10-13(17(21)22)18-16(20)8-6-12-5-7-14-15(9-12)24-11-23-14/h5-9,13H,3-4,10-11H2,1-2H3,(H,18,20)(H,21,22)/b8-6+
InChIKeyDEVMXIATABZLAP-SOFGYWHQSA-N
XLogP1.34
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023666
(E)-3-(1,3-benzodioxol-5-yl)-N-hex-5-yn-3-ylprop-2-enamide
CID 115647253
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 9297361
N-(1-amino-3-methylbutan-2-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 77058207
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
(E)-3-(1,3-benzodioxol-5-yl)-N-but-3-yn-2-ylprop-2-enamide
CID 114389707
(2S)-2-[[(2Z,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]propanoic acid
CID 24832825
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(1-hydroxybutan-2-yl)penta-2,4-dienamide
CID 45482114
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
3-(1,3-benzodioxol-5-yl)-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-enamide
CID 72688716
N-[1-(1-adamantyl)ethyl]-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 3581732
(2S)-2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-cyclooctyl-3-hydroxypropanamide
CID 6724103

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-(diethylamino)propanoic acid?
The IUPAC name of 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-(diethylamino)propanoic acid (CID 139214106) is 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-(diethylamino)propanoic acid.
What is the SMILES notation for 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-(diethylamino)propanoic acid?
The canonical SMILES for 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-(diethylamino)propanoic acid is CCN(CC)CC(NC(=O)/C=C/c1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-(diethylamino)propanoic acid?
The InChIKey is DEVMXIATABZLAP-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-3-19(4-2)10-13(17(21)22)18-16(20)8-6-12-5-7-14-15(9-12)24-11-23-14/h5-9,13H,3-4,10-11H2,1-2H3,(H,18,20)(H,21,22)/b8-6+.
What are the key properties of 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-(diethylamino)propanoic acid?
2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-(diethylamino)propanoic acid has a molecular weight of 334.37 g/mol, XLogP of 1.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-(diethylamino)propanoic acid is sourced from PubChem (CID 139214106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).