(E)-N'-(4-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylbut-2-enediamide

C21H20N2O5 — CID 110832348

IUPAC(E)-N'-(4-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylbut-2-enediamide
SMILESCC(=O)c1ccc(NC(=O)/C=C(\C)C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H20N2O5/c1-13(9-20(25)23-17-6-4-16(5-7-17)14(2)24)21(26)22-11-15-3-8-18-19(10-15)28-12-27-18/h3-10H,11-12H2,1-2H3,(H,22,26)(H,23,25)/b13-9+
InChIKeyVDJPWZITEFDPTR-UKTHLTGXSA-N
MW380.40 g/mol
LogP2.82
Rot. Bonds6

About (E)-N'-(4-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylbut-2-enediamide

(E)-N'-(4-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylbut-2-enediamide (PubChem CID 110832348) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is (E)-N'-(4-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylbut-2-enediamide.

Molecular Properties

Compound Name(E)-N'-(4-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylbut-2-enediamide
PubChem CID110832348
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name(E)-N'-(4-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylbut-2-enediamide
SMILESCC(=O)c1ccc(NC(=O)/C=C(\C)C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H20N2O5/c1-13(9-20(25)23-17-6-4-16(5-7-17)14(2)24)21(26)22-11-15-3-8-18-19(10-15)28-12-27-18/h3-10H,11-12H2,1-2H3,(H,22,26)(H,23,25)/b13-9+
InChIKeyVDJPWZITEFDPTR-UKTHLTGXSA-N
XLogP2.82
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-4-oxobut-2-enoic acid
CID 148609820
N'-(3-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 2989792
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-carbamoylphenyl)oxamide
CID 7584983
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055
1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 8626665
N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide
CID 17462314
N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetamide
CID 8746036
5-(4-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)furan-2-carboxamide
CID 17460136
N-(4-acetylphenyl)-4-(1,3-benzodioxol-5-ylmethylamino)pyridine-2-carboxamide
CID 109212473
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-cyanophenyl)oxamide
CID 108508533
N'-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 3122126
(2R)-N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propanamide
CID 8746326

Frequently Asked Questions

What is the IUPAC name of (E)-N'-(4-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylbut-2-enediamide?
The IUPAC name of (E)-N'-(4-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylbut-2-enediamide (CID 110832348) is (E)-N'-(4-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylbut-2-enediamide.
What is the SMILES notation for (E)-N'-(4-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylbut-2-enediamide?
The canonical SMILES for (E)-N'-(4-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylbut-2-enediamide is CC(=O)c1ccc(NC(=O)/C=C(\C)C(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (E)-N'-(4-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylbut-2-enediamide?
The InChIKey is VDJPWZITEFDPTR-UKTHLTGXSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-13(9-20(25)23-17-6-4-16(5-7-17)14(2)24)21(26)22-11-15-3-8-18-19(10-15)28-12-27-18/h3-10H,11-12H2,1-2H3,(H,22,26)(H,23,25)/b13-9+.
What are the key properties of (E)-N'-(4-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylbut-2-enediamide?
(E)-N'-(4-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylbut-2-enediamide has a molecular weight of 380.40 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-(4-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylbut-2-enediamide is sourced from PubChem (CID 110832348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).