(E)-2-acetamido-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide

C19H18N2O4 — CID 92913861

IUPAC(E)-2-acetamido-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide
SMILESCC(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C19H18N2O4/c1-12-3-6-15(7-4-12)21-19(23)16(20-13(2)22)9-14-5-8-17-18(10-14)25-11-24-17/h3-10H,11H2,1-2H3,(H,20,22)(H,21,23)/b16-9+
InChIKeyHFQWQBKBYFQBGS-CXUHLZMHSA-N
MW338.36 g/mol
LogP2.84
Rot. Bonds4

About (E)-2-acetamido-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide

(E)-2-acetamido-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide (PubChem CID 92913861) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is (E)-2-acetamido-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-acetamido-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide
PubChem CID92913861
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name(E)-2-acetamido-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide
SMILESCC(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C19H18N2O4/c1-12-3-6-15(7-4-12)21-19(23)16(20-13(2)22)9-14-5-8-17-18(10-14)25-11-24-17/h3-10H,11H2,1-2H3,(H,20,22)(H,21,23)/b16-9+
InChIKeyHFQWQBKBYFQBGS-CXUHLZMHSA-N
XLogP2.84
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 723289
(Z)-2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 5397527
(2S)-2-[[2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 6999415
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide
CID 98441363
(E)-2-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
CID 68608570
(2R)-2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
CID 92650760
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-bromo-3-methylanilino)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 45105677
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide
CID 139225054
4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 2270412
ethyl 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoate
CID 2270793
N-[3-anilino-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-5-bromofuran-2-carboxamide
CID 1099847
(2S)-2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 27026267

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetamido-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-acetamido-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide (CID 92913861) is (E)-2-acetamido-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-acetamido-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-acetamido-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide is CC(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of (E)-2-acetamido-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide?
The InChIKey is HFQWQBKBYFQBGS-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-12-3-6-15(7-4-12)21-19(23)16(20-13(2)22)9-14-5-8-17-18(10-14)25-11-24-17/h3-10H,11H2,1-2H3,(H,20,22)(H,21,23)/b16-9+.
What are the key properties of (E)-2-acetamido-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide?
(E)-2-acetamido-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 338.36 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetamido-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 92913861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).