(E)-1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylanilino)prop-2-en-1-one

C19H19NO3 — CID 51045562

IUPAC(E)-1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylanilino)prop-2-en-1-one
SMILESCc1cc(C)c(N/C=C/C(=O)c2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C19H19NO3/c1-12-8-13(2)19(14(3)9-12)20-7-6-16(21)15-4-5-17-18(10-15)23-11-22-17/h4-10,20H,11H2,1-3H3/b7-6+
InChIKeyOAGVPCCBQWRJAK-VOTSOKGWSA-N
MW309.37 g/mol
LogP4.15
Rot. Bonds4

About (E)-1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylanilino)prop-2-en-1-one

(E)-1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylanilino)prop-2-en-1-one (PubChem CID 51045562) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylanilino)prop-2-en-1-one
PubChem CID51045562
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylanilino)prop-2-en-1-one
SMILESCc1cc(C)c(N/C=C/C(=O)c2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C19H19NO3/c1-12-8-13(2)19(14(3)9-12)20-7-6-16(21)15-4-5-17-18(10-15)23-11-22-17/h4-10,20H,11H2,1-3H3/b7-6+
InChIKeyOAGVPCCBQWRJAK-VOTSOKGWSA-N
XLogP4.15
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(1,3-benzodioxol-5-yl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one
CID 51045640
(E)-1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-methylanilino)prop-2-en-1-one
CID 51045642
methyl 4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 765255
(Z)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxyanilino)prop-2-en-1-one
CID 5345379
1-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyanilino)prop-2-en-1-one
CID 740367
(E)-1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylanilino)prop-2-en-1-one
CID 51045566
(E)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 51045627
(E)-3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 882611
4-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 5345483
(E)-3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 126068137
(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(methylamino)-4-nitroanilino]prop-2-en-1-one
CID 5348394
N-[2-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]benzenesulfonamide
CID 5443230

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylanilino)prop-2-en-1-one?
The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylanilino)prop-2-en-1-one (CID 51045562) is (E)-1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylanilino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylanilino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylanilino)prop-2-en-1-one is Cc1cc(C)c(N/C=C/C(=O)c2ccc3c(c2)OCO3)c(C)c1.
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylanilino)prop-2-en-1-one?
The InChIKey is OAGVPCCBQWRJAK-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H19NO3/c1-12-8-13(2)19(14(3)9-12)20-7-6-16(21)15-4-5-17-18(10-15)23-11-22-17/h4-10,20H,11H2,1-3H3/b7-6+.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylanilino)prop-2-en-1-one?
(E)-1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylanilino)prop-2-en-1-one has a molecular weight of 309.37 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylanilino)prop-2-en-1-one is sourced from PubChem (CID 51045562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).