(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)prop-2-enamide

C19H26N2O4 — CID 90607056

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)prop-2-enamide
SMILESCN(C)CCN(C(=O)/C=C/c1ccc2c(c1)OCO2)C1CCOCC1
InChIInChI=1S/C19H26N2O4/c1-20(2)9-10-21(16-7-11-23-12-8-16)19(22)6-4-15-3-5-17-18(13-15)25-14-24-17/h3-6,13,16H,7-12,14H2,1-2H3/b6-4+
InChIKeyAJNAYJPPOPFVIH-GQCTYLIASA-N
MW346.43 g/mol
LogP2.00
Rot. Bonds6

About (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)prop-2-enamide (PubChem CID 90607056) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)prop-2-enamide
PubChem CID90607056
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)prop-2-enamide
SMILESCN(C)CCN(C(=O)/C=C/c1ccc2c(c1)OCO2)C1CCOCC1
InChIInChI=1S/C19H26N2O4/c1-20(2)9-10-21(16-7-11-23-12-8-16)19(22)6-4-15-3-5-17-18(13-15)25-14-24-17/h3-6,13,16H,7-12,14H2,1-2H3/b6-4+
InChIKeyAJNAYJPPOPFVIH-GQCTYLIASA-N
XLogP2.00
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride
CID 19004615
(E)-3-(1,3-benzodioxol-5-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 90554750
(E)-3-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-(oxan-4-yl)prop-2-enamide
CID 71801511
(E)-3-(1,3-benzodioxol-5-yl)-N-cycloheptyl-N-methylprop-2-enamide
CID 51287153
(E)-N-[2-(dimethylamino)ethyl]-3-(furan-2-yl)-N-(oxan-4-yl)prop-2-enamide
CID 90606971
(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide
CID 32915720
(E)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 115673467
3-(1,3-benzodioxol-5-yl)-N-methyl-N-pyrrolidin-3-ylprop-2-enamide
CID 76994725
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(E)-3-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 19004625
3-(3,4-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 54183344
[2-acetyloxy-4-[(E)-3-[2-(dimethylamino)ethyl-(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl] acetate
CID 19004583

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)prop-2-enamide (CID 90607056) is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)prop-2-enamide is CN(C)CCN(C(=O)/C=C/c1ccc2c(c1)OCO2)C1CCOCC1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)prop-2-enamide?
The InChIKey is AJNAYJPPOPFVIH-GQCTYLIASA-N. The full InChI is InChI=1S/C19H26N2O4/c1-20(2)9-10-21(16-7-11-23-12-8-16)19(22)6-4-15-3-5-17-18(13-15)25-14-24-17/h3-6,13,16H,7-12,14H2,1-2H3/b6-4+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)prop-2-enamide has a molecular weight of 346.43 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)prop-2-enamide is sourced from PubChem (CID 90607056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).