N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide

C16H13NO3 — CID 4106400

IUPACN-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H13NO3/c18-16(9-6-12-4-2-1-3-5-12)17-13-7-8-14-15(10-13)20-11-19-14/h1-10H,11H2,(H,17,18)
InChIKeyHVFXIENJWFJSNY-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.07
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide

N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide (PubChem CID 4106400) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide
PubChem CID4106400
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H13NO3/c18-16(9-6-12-4-2-1-3-5-12)17-13-7-8-14-15(10-13)20-11-19-14/h1-10H,11H2,(H,17,18)
InChIKeyHVFXIENJWFJSNY-UHFFFAOYSA-N
XLogP3.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylprop-2-enamide
CID 732540
(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 692455
(E)-N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 22779668
N-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 34979188
(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 31223315
N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enamide
CID 4224887
(E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-methylphenyl)prop-2-enamide
CID 26712317
N-(1,3-benzodioxol-5-yl)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 6219773
(E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9042657
(Z)-N-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)prop-2-enamide
CID 22301699
(E)-3-(4-cyclopropylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 10149765
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 742699

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide (CID 4106400) is N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide is O=C(C=Cc1ccccc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide?
The InChIKey is HVFXIENJWFJSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c18-16(9-6-12-4-2-1-3-5-12)17-13-7-8-14-15(10-13)20-11-19-14/h1-10H,11H2,(H,17,18).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide?
N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide has a molecular weight of 267.28 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide is sourced from PubChem (CID 4106400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).