4-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide

C19H18BrFN2O2 — CID 8966677

IUPAC4-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)/C=C/c2cc(Br)ccc2F)cc1
InChIInChI=1S/C19H18BrFN2O2/c1-22-19(25)14-5-3-13(4-6-14)12-23(2)18(24)10-7-15-11-16(20)8-9-17(15)21/h3-11H,12H2,1-2H3,(H,22,25)/b10-7+
InChIKeyNYDZRSUFEWKKAO-JXMROGBWSA-N
MW405.27 g/mol
LogP3.62
Rot. Bonds5

About 4-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide

4-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide (PubChem CID 8966677) has the molecular formula C19H18BrFN2O2 and a molecular weight of 405.27 g/mol. Its IUPAC name is 4-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
PubChem CID8966677
Molecular FormulaC19H18BrFN2O2
Molecular Weight405.27 g/mol
Exact Mass404.05
IUPAC Name4-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)/C=C/c2cc(Br)ccc2F)cc1
InChIInChI=1S/C19H18BrFN2O2/c1-22-19(25)14-5-3-13(4-6-14)12-23(2)18(24)10-7-15-11-16(20)8-9-17(15)21/h3-11H,12H2,1-2H3,(H,22,25)/b10-7+
InChIKeyNYDZRSUFEWKKAO-JXMROGBWSA-N
XLogP3.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromo-2-fluorophenyl)-N-[(4-ethylphenyl)methyl]-N-methylprop-2-enamide
CID 18292787
4-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8967218
N-methyl-4-[[methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]benzamide
CID 8966054
(E)-3-(5-bromo-2-fluorophenyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylprop-2-enamide
CID 9107544
4-[[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8967943
N-methyl-4-[[methyl-[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 8964734
4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,3-dimethylbenzamide
CID 55705237
4-[[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966120
4-[[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966787
(E)-3-(5-bromo-2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 17440544
4-[[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966743
4-[[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966362

Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide (CID 8966677) is 4-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN(C)C(=O)/C=C/c2cc(Br)ccc2F)cc1.
What is the InChIKey of 4-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide?
The InChIKey is NYDZRSUFEWKKAO-JXMROGBWSA-N. The full InChI is InChI=1S/C19H18BrFN2O2/c1-22-19(25)14-5-3-13(4-6-14)12-23(2)18(24)10-7-15-11-16(20)8-9-17(15)21/h3-11H,12H2,1-2H3,(H,22,25)/b10-7+.
What are the key properties of 4-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide?
4-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide has a molecular weight of 405.27 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 8966677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).