N-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-methylanilino)acetamide

C20H21N3O3 — CID 6246081

IUPACN-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-methylanilino)acetamide
SMILESCC(/C=C/c1ccc2c(c1)OCO2)=N/NC(=O)CNc1ccc(C)cc1
InChIInChI=1S/C20H21N3O3/c1-14-3-8-17(9-4-14)21-12-20(24)23-22-15(2)5-6-16-7-10-18-19(11-16)26-13-25-18/h3-11,21H,12-13H2,1-2H3,(H,23,24)/b6-5+,22-15-
InChIKeyRFUTWHVNYCNGFH-OGFBTTSKSA-N
MW351.41 g/mol
LogP3.34
Rot. Bonds6

About N-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-methylanilino)acetamide

N-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-methylanilino)acetamide (PubChem CID 6246081) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-methylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-methylanilino)acetamide
PubChem CID6246081
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC NameN-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-methylanilino)acetamide
SMILESCC(/C=C/c1ccc2c(c1)OCO2)=N/NC(=O)CNc1ccc(C)cc1
InChIInChI=1S/C20H21N3O3/c1-14-3-8-17(9-4-14)21-12-20(24)23-22-15(2)5-6-16-7-10-18-19(11-16)26-13-25-18/h3-11,21H,12-13H2,1-2H3,(H,23,24)/b6-5+,22-15-
InChIKeyRFUTWHVNYCNGFH-OGFBTTSKSA-N
XLogP3.34
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-(1,3-Benzodioxol-5-ylmethylene)hydrazino)N-(3-methoxyphenyl)-2-oxoacetamide
CID 5340774
4-[2-(1,3-benzodioxol-5-ylmethylene)hydrazino]-N-(2,5-dimethylphenyl)-4-oxobutanamide
CID 6875522
2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxo-N-phenylacetamide
CID 9592805
N-(1,3-benzodioxol-5-ylmethyl)-N'-phenyloxamide
CID 2225580
4-(Piperonylideneamino)antipyrine
CID 545078
2-Acetylamino-3-benzo[1,3]dioxol-5-yl-N-phenyl-acrylamide
CID 1916775
N'-[(1Z)-1,3-benzodioxol-5-ylmethylene]-2-[(2-methylphenyl)amino]acetohydrazide
CID 5405104
2-anilino-N'-[(1E)-1,3-benzodioxol-5-ylmethylene]acetohydrazide
CID 6871009
(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide
CID 24981638
N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylbutanediamide
CID 5333619
2-[2-(1,3-benzodioxol-5-ylmethylene)hydrazino]-N-(2-chlorophenyl)-2-oxoacetamide
CID 6871240
2-(N'-Benzo[1,3]dioxol-5-ylmethylene-hydrazino)-N-(3-chloro-phenyl)-2-oxo-acetamide
CID 6876706

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-methylanilino)acetamide?
The IUPAC name of N-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-methylanilino)acetamide (CID 6246081) is N-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-methylanilino)acetamide.
What is the SMILES notation for N-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-methylanilino)acetamide?
The canonical SMILES for N-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-methylanilino)acetamide is CC(/C=C/c1ccc2c(c1)OCO2)=N/NC(=O)CNc1ccc(C)cc1.
What is the InChIKey of N-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-methylanilino)acetamide?
The InChIKey is RFUTWHVNYCNGFH-OGFBTTSKSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-14-3-8-17(9-4-14)21-12-20(24)23-22-15(2)5-6-16-7-10-18-19(11-16)26-13-25-18/h3-11,21H,12-13H2,1-2H3,(H,23,24)/b6-5+,22-15-.
What are the key properties of N-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-methylanilino)acetamide?
N-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-methylanilino)acetamide has a molecular weight of 351.41 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-methylanilino)acetamide is sourced from PubChem (CID 6246081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).