4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide

C20H20BrFN2O2 — CID 8503764

IUPAC4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)/C=C/c2cc(Br)ccc2F)cc1
InChIInChI=1S/C20H20BrFN2O2/c1-3-24(4-2)20(26)14-5-9-17(10-6-14)23-19(25)12-7-15-13-16(21)8-11-18(15)22/h5-13H,3-4H2,1-2H3,(H,23,25)/b12-7+
InChIKeyPGINRSAPIOYCAH-KPKJPENVSA-N
MW419.29 g/mol
LogP4.72
Rot. Bonds6

About 4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide

4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide (PubChem CID 8503764) has the molecular formula C20H20BrFN2O2 and a molecular weight of 419.29 g/mol. Its IUPAC name is 4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide
PubChem CID8503764
Molecular FormulaC20H20BrFN2O2
Molecular Weight419.29 g/mol
Exact Mass418.07
IUPAC Name4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)/C=C/c2cc(Br)ccc2F)cc1
InChIInChI=1S/C20H20BrFN2O2/c1-3-24(4-2)20(26)14-5-9-17(10-6-14)23-19(25)12-7-15-13-16(21)8-11-18(15)22/h5-13H,3-4H2,1-2H3,(H,23,25)/b12-7+
InChIKeyPGINRSAPIOYCAH-KPKJPENVSA-N
XLogP4.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.29
LogP ≤ 54.72
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)-N-(4-acetylphenyl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide
CID 26911342
4-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-N,N-diethylbenzamide
CID 34543253
4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide
CID 8503699
(E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 30281164
(E)-3-(5-bromo-2-fluorophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 8759989
3-(5-bromo-2-fluorophenyl)-N-butan-2-ylprop-2-enamide
CID 73010614
2-chloro-N,N-diethyl-4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 55673169
5-bromo-2-chloro-N-[4-(diethylcarbamoyl)phenyl]benzamide
CID 2603913
(E)-3-(5-bromo-2-fluorophenyl)-N-tert-butylprop-2-enamide
CID 8779992
4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,3-dimethylbenzamide
CID 55705237
1-N-(3,4-difluorophenyl)-4-N,4-N-diethylbenzene-1,4-dicarboxamide
CID 109048473
(E)-3-(5-bromo-2-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 43500806

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide?
The IUPAC name of 4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide (CID 8503764) is 4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide?
The canonical SMILES for 4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(NC(=O)/C=C/c2cc(Br)ccc2F)cc1.
What is the InChIKey of 4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide?
The InChIKey is PGINRSAPIOYCAH-KPKJPENVSA-N. The full InChI is InChI=1S/C20H20BrFN2O2/c1-3-24(4-2)20(26)14-5-9-17(10-6-14)23-19(25)12-7-15-13-16(21)8-11-18(15)22/h5-13H,3-4H2,1-2H3,(H,23,25)/b12-7+.
What are the key properties of 4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide?
4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide has a molecular weight of 419.29 g/mol, XLogP of 4.72, 6 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]amino]-N,N-diethylbenzamide is sourced from PubChem (CID 8503764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).