3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide

C15H20N2O3 — CID 2890519

IUPAC3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
SMILESCN(C)CCCNC(=O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H20N2O3/c1-17(2)9-3-8-16-15(18)7-5-12-4-6-13-14(10-12)20-11-19-13/h4-7,10H,3,8-9,11H2,1-2H3,(H,16,18)
InChIKeyDYYXJLQAQYUAFV-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.50
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide (PubChem CID 2890519) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
PubChem CID2890519
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
SMILESCN(C)CCCNC(=O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H20N2O3/c1-17(2)9-3-8-16-15(18)7-5-12-4-6-13-14(10-12)20-11-19-13/h4-7,10H,3,8-9,11H2,1-2H3,(H,16,18)
InChIKeyDYYXJLQAQYUAFV-UHFFFAOYSA-N
XLogP1.50
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
(E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide
CID 10765688
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
6-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexanoic acid
CID 23092236
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethylamino]ethyl]prop-2-enamide;hydrate;hydrochloride
CID 70245016
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-hydroxyethyl)penta-2,4-dienamide
CID 87135324
3-(1,3-benzodioxol-5-yl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 2915321
N-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 78778921
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]prop-2-enamide
CID 121132457
3-(1,3-benzodioxol-5-yl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
CID 77112808
N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 4166232
(Z)-N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 98926306

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide (CID 2890519) is 3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide is CN(C)CCCNC(=O)C=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide?
The InChIKey is DYYXJLQAQYUAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-17(2)9-3-8-16-15(18)7-5-12-4-6-13-14(10-12)20-11-19-13/h4-7,10H,3,8-9,11H2,1-2H3,(H,16,18).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide has a molecular weight of 276.34 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide is sourced from PubChem (CID 2890519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).