3-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]methyl]-N-ethylbenzamide

C19H18BrFN2O2 — CID 55770244

IUPAC3-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(CNC(=O)/C=C/c2cc(Br)ccc2F)c1
InChIInChI=1S/C19H18BrFN2O2/c1-2-22-19(25)15-5-3-4-13(10-15)12-23-18(24)9-6-14-11-16(20)7-8-17(14)21/h3-11H,2,12H2,1H3,(H,22,25)(H,23,24)/b9-6+
InChIKeyCXJFCVOHNXBYNM-RMKNXTFCSA-N
MW405.27 g/mol
LogP3.67
Rot. Bonds6

About 3-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]methyl]-N-ethylbenzamide

3-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]methyl]-N-ethylbenzamide (PubChem CID 55770244) has the molecular formula C19H18BrFN2O2 and a molecular weight of 405.27 g/mol. Its IUPAC name is 3-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]methyl]-N-ethylbenzamide.

Molecular Properties

Compound Name3-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]methyl]-N-ethylbenzamide
PubChem CID55770244
Molecular FormulaC19H18BrFN2O2
Molecular Weight405.27 g/mol
Exact Mass404.05
IUPAC Name3-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(CNC(=O)/C=C/c2cc(Br)ccc2F)c1
InChIInChI=1S/C19H18BrFN2O2/c1-2-22-19(25)15-5-3-4-13(10-15)12-23-18(24)9-6-14-11-16(20)7-8-17(14)21/h3-11H,2,12H2,1H3,(H,22,25)(H,23,24)/b9-6+
InChIKeyCXJFCVOHNXBYNM-RMKNXTFCSA-N
XLogP3.67
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]methyl]-N-ethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]phenyl]pyridine-4-carboxamide
CID 55904223
(E)-3-(5-bromo-2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7959627
(E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 30281164
1-benzyl-3-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]thiourea
CID 7977670
N-ethyl-3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 60555743
3-(5-bromo-2-fluorophenyl)-N-butan-2-ylprop-2-enamide
CID 73010614
3-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]-N-ethylbenzamide
CID 76868037
(E)-3-(5-bromo-2-fluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 18289148
3-bromo-N-[(3-fluoro-4-methylphenyl)methyl]benzamide
CID 25316330
2-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]pentanoic acid
CID 77061218
4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid
CID 43092009
(E)-3-(5-bromo-2-fluorophenyl)-N-tert-butylprop-2-enamide
CID 8779992

Frequently Asked Questions

What is the IUPAC name of 3-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]methyl]-N-ethylbenzamide?
The IUPAC name of 3-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]methyl]-N-ethylbenzamide (CID 55770244) is 3-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]methyl]-N-ethylbenzamide.
What is the SMILES notation for 3-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]methyl]-N-ethylbenzamide?
The canonical SMILES for 3-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]methyl]-N-ethylbenzamide is CCNC(=O)c1cccc(CNC(=O)/C=C/c2cc(Br)ccc2F)c1.
What is the InChIKey of 3-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]methyl]-N-ethylbenzamide?
The InChIKey is CXJFCVOHNXBYNM-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H18BrFN2O2/c1-2-22-19(25)15-5-3-4-13(10-15)12-23-18(24)9-6-14-11-16(20)7-8-17(14)21/h3-11H,2,12H2,1H3,(H,22,25)(H,23,24)/b9-6+.
What are the key properties of 3-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]methyl]-N-ethylbenzamide?
3-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]methyl]-N-ethylbenzamide has a molecular weight of 405.27 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]methyl]-N-ethylbenzamide is sourced from PubChem (CID 55770244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).