(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)-N-ethylprop-2-enamide

C19H18BrNO3 — CID 9207710

IUPAC(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)-N-ethylprop-2-enamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C19H18BrNO3/c1-2-21(12-15-6-8-17-18(11-15)24-13-23-17)19(22)9-7-14-4-3-5-16(20)10-14/h3-11H,2,12-13H2,1H3/b9-7+
InChIKeyJWHSAEMIUJYLTQ-VQHVLOKHSA-N
MW388.26 g/mol
LogP4.24
Rot. Bonds5

About (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)-N-ethylprop-2-enamide

(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)-N-ethylprop-2-enamide (PubChem CID 9207710) has the molecular formula C19H18BrNO3 and a molecular weight of 388.26 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)-N-ethylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)-N-ethylprop-2-enamide
PubChem CID9207710
Molecular FormulaC19H18BrNO3
Molecular Weight388.26 g/mol
Exact Mass387.05
IUPAC Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)-N-ethylprop-2-enamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C19H18BrNO3/c1-2-21(12-15-6-8-17-18(11-15)24-13-23-17)19(22)9-7-14-4-3-5-16(20)10-14/h3-11H,2,12-13H2,1H3/b9-7+
InChIKeyJWHSAEMIUJYLTQ-VQHVLOKHSA-N
XLogP4.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)-N-ethylprop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)-N-ethylprop-2-enamide (CID 9207710) is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)-N-ethylprop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)-N-ethylprop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)-N-ethylprop-2-enamide is CCN(Cc1ccc2c(c1)OCO2)C(=O)/C=C/c1cccc(Br)c1.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)-N-ethylprop-2-enamide?
The InChIKey is JWHSAEMIUJYLTQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H18BrNO3/c1-2-21(12-15-6-8-17-18(11-15)24-13-23-17)19(22)9-7-14-4-3-5-16(20)10-14/h3-11H,2,12-13H2,1H3/b9-7+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)-N-ethylprop-2-enamide?
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)-N-ethylprop-2-enamide has a molecular weight of 388.26 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)-N-ethylprop-2-enamide is sourced from PubChem (CID 9207710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).