(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide

C18H16BrNO4 — CID 1485130

IUPAC(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccccc1CNC(=O)/C=C/c1cc2c(cc1Br)OCO2
InChIInChI=1S/C18H16BrNO4/c1-22-15-5-3-2-4-13(15)10-20-18(21)7-6-12-8-16-17(9-14(12)19)24-11-23-16/h2-9H,10-11H2,1H3,(H,20,21)/b7-6+
InChIKeyPZJKGXRRMVXNPE-VOTSOKGWSA-N
MW390.23 g/mol
LogP3.52
Rot. Bonds5

About (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide

(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide (PubChem CID 1485130) has the molecular formula C18H16BrNO4 and a molecular weight of 390.23 g/mol. Its IUPAC name is (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
PubChem CID1485130
Molecular FormulaC18H16BrNO4
Molecular Weight390.23 g/mol
Exact Mass389.03
IUPAC Name(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccccc1CNC(=O)/C=C/c1cc2c(cc1Br)OCO2
InChIInChI=1S/C18H16BrNO4/c1-22-15-5-3-2-4-13(15)10-20-18(21)7-6-12-8-16-17(9-14(12)19)24-11-23-16/h2-9H,10-11H2,1H3,(H,20,21)/b7-6+
InChIKeyPZJKGXRRMVXNPE-VOTSOKGWSA-N
XLogP3.52
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-(1,3-benzodioxol-5-yl)ethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 18159637
2-(1,3-benzodioxol-5-yl)-N-(5-bromo-2-methoxybenzyl)ethanamine
CID 1723436
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 5320157
4-(2-(((6-Bromo-1,3-benzodioxol-5-yl)methyl)amino)ethyl)phenol
CID 290548
(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-fluorobenzyl)-2-propenamide
CID 1481493
(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-chlorobenzyl)-2-propenamide
CID 1485116
(2-Benzo[1,3]dioxol-5-yl-ethyl)-(2-bromo-4,5-dimethoxy-benzyl)-amine
CID 2055052
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)acrylamide
CID 840082
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 2704683
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5819428
(2E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 1130001
(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-methoxybenzyl)-2-propenamide
CID 1481501

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide (CID 1485130) is (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide is COc1ccccc1CNC(=O)/C=C/c1cc2c(cc1Br)OCO2.
What is the InChIKey of (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide?
The InChIKey is PZJKGXRRMVXNPE-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H16BrNO4/c1-22-15-5-3-2-4-13(15)10-20-18(21)7-6-12-8-16-17(9-14(12)19)24-11-23-16/h2-9H,10-11H2,1H3,(H,20,21)/b7-6+.
What are the key properties of (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide?
(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide has a molecular weight of 390.23 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 1485130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).