(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide

C22H24N2O4 — CID 26972753

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide
SMILESCN(Cc1ccc(N2CCOCC2)cc1)C(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N2O4/c1-23(15-18-2-6-19(7-3-18)24-10-12-26-13-11-24)22(25)9-5-17-4-8-20-21(14-17)28-16-27-20/h2-9,14H,10-13,15-16H2,1H3/b9-5+
InChIKeyLGAXWERKUCYKKA-WEVVVXLNSA-N
MW380.44 g/mol
LogP2.92
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide (PubChem CID 26972753) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide
PubChem CID26972753
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide
SMILESCN(Cc1ccc(N2CCOCC2)cc1)C(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N2O4/c1-23(15-18-2-6-19(7-3-18)24-10-12-26-13-11-24)22(25)9-5-17-4-8-20-21(14-17)28-16-27-20/h2-9,14H,10-13,15-16H2,1H3/b9-5+
InChIKeyLGAXWERKUCYKKA-WEVVVXLNSA-N
XLogP2.92
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-phenylprop-2-enamide
CID 26972711
(E)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 26972999
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 30549125
4-[[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966120
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 30509695
3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide
CID 78956410
(E)-3-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylprop-2-enamide
CID 9227951
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]thiourea
CID 8530919
3-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylphenyl)prop-2-enamide
CID 55978944
methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-methylamino]acetate
CID 43407445
(E)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 115673467
3-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methylprop-2-enamide
CID 76911058

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide (CID 26972753) is (E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide is CN(Cc1ccc(N2CCOCC2)cc1)C(=O)/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide?
The InChIKey is LGAXWERKUCYKKA-WEVVVXLNSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-23(15-18-2-6-19(7-3-18)24-10-12-26-13-11-24)22(25)9-5-17-4-8-20-21(14-17)28-16-27-20/h2-9,14H,10-13,15-16H2,1H3/b9-5+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide has a molecular weight of 380.44 g/mol, XLogP of 2.92, 5 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-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 26972753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).