(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide

C25H25N3O7 — CID 126199326

IUPAC(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)NCc2ccc3c(c2)OCO3)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C25H25N3O7/c1-31-22-11-17(2-4-20(22)33-15-24(29)28-6-8-32-9-7-28)10-19(13-26)25(30)27-14-18-3-5-21-23(12-18)35-16-34-21/h2-5,10-12H,6-9,14-16H2,1H3,(H,27,30)/b19-10+
InChIKeyBPVFNPVGFVIHNF-VXLYETTFSA-N
MW479.49 g/mol
LogP1.88
Rot. Bonds8

About (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide

(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide (PubChem CID 126199326) has the molecular formula C25H25N3O7 and a molecular weight of 479.49 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
PubChem CID126199326
Molecular FormulaC25H25N3O7
Molecular Weight479.49 g/mol
Exact Mass479.17
IUPAC Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)NCc2ccc3c(c2)OCO3)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C25H25N3O7/c1-31-22-11-17(2-4-20(22)33-15-24(29)28-6-8-32-9-7-28)10-19(13-26)25(30)27-14-18-3-5-21-23(12-18)35-16-34-21/h2-5,10-12H,6-9,14-16H2,1H3,(H,27,30)/b19-10+
InChIKeyBPVFNPVGFVIHNF-VXLYETTFSA-N
XLogP1.88
TPSA119.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enamide
CID 51138298
(E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide
CID 39974223
(E)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-N-(2-methoxyphenyl)prop-2-enamide
CID 6049053
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 17280259
(Z)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
CID 7276228
(E)-N-benzyl-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
CID 126163201
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(2-methoxy-5-methylanilino)prop-2-enamide
CID 108841465
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
CID 126025111
2-[4-[(iodomethylamino)methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone
CID 126537590
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
CID 108841493
(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 17371848
2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile
CID 1075423

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide (CID 126199326) is (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)NCc2ccc3c(c2)OCO3)ccc1OCC(=O)N1CCOCC1.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide?
The InChIKey is BPVFNPVGFVIHNF-VXLYETTFSA-N. The full InChI is InChI=1S/C25H25N3O7/c1-31-22-11-17(2-4-20(22)33-15-24(29)28-6-8-32-9-7-28)10-19(13-26)25(30)27-14-18-3-5-21-23(12-18)35-16-34-21/h2-5,10-12H,6-9,14-16H2,1H3,(H,27,30)/b19-10+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide?
(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide has a molecular weight of 479.49 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 126199326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).