2-chloro-N,N-diethyl-4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzamide

C20H20ClFN2O2 — CID 55673169

IUPAC2-chloro-N,N-diethyl-4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)/C=C/c2ccccc2F)cc1Cl
InChIInChI=1S/C20H20ClFN2O2/c1-3-24(4-2)20(26)16-11-10-15(13-17(16)21)23-19(25)12-9-14-7-5-6-8-18(14)22/h5-13H,3-4H2,1-2H3,(H,23,25)/b12-9+
InChIKeyQQAGDBGFBUTHIJ-FMIVXFBMSA-N
MW374.84 g/mol
LogP4.61
Rot. Bonds6

About 2-chloro-N,N-diethyl-4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzamide

2-chloro-N,N-diethyl-4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzamide (PubChem CID 55673169) has the molecular formula C20H20ClFN2O2 and a molecular weight of 374.84 g/mol. Its IUPAC name is 2-chloro-N,N-diethyl-4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N,N-diethyl-4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzamide
PubChem CID55673169
Molecular FormulaC20H20ClFN2O2
Molecular Weight374.84 g/mol
Exact Mass374.12
IUPAC Name2-chloro-N,N-diethyl-4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)/C=C/c2ccccc2F)cc1Cl
InChIInChI=1S/C20H20ClFN2O2/c1-3-24(4-2)20(26)16-11-10-15(13-17(16)21)23-19(25)12-9-14-7-5-6-8-18(14)22/h5-13H,3-4H2,1-2H3,(H,23,25)/b12-9+
InChIKeyQQAGDBGFBUTHIJ-FMIVXFBMSA-N
XLogP4.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.84
LogP ≤ 54.61
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

2-chloro-N,N-diethyl-4-[3-(2-fluorophenyl)propanoylamino]benzamide
CID 34745595
(E)-3-(2-fluorophenyl)-N-naphthalen-2-ylprop-2-enamide
CID 8762219
N-(4-acetamidophenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 3454978
(E)-3-(2-fluorophenyl)-N-(3-fluorophenyl)prop-2-enamide
CID 8761062
4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide
CID 8503764
2-chloro-4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]-N-(2-methoxyethyl)benzamide
CID 55877500
(E)-3-(2-chlorophenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 966048
(E)-N-(3-bromophenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 8713833
methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzoate
CID 26240448
3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-diethylbenzamide
CID 17194880
N-[3-chloro-4-(diethylcarbamoyl)phenyl]-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 39469992
4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-chloro-N,N-diethylbenzamide;hydrochloride
CID 119283382

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-diethyl-4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzamide?
The IUPAC name of 2-chloro-N,N-diethyl-4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzamide (CID 55673169) is 2-chloro-N,N-diethyl-4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzamide.
What is the SMILES notation for 2-chloro-N,N-diethyl-4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzamide?
The canonical SMILES for 2-chloro-N,N-diethyl-4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzamide is CCN(CC)C(=O)c1ccc(NC(=O)/C=C/c2ccccc2F)cc1Cl.
What is the InChIKey of 2-chloro-N,N-diethyl-4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzamide?
The InChIKey is QQAGDBGFBUTHIJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H20ClFN2O2/c1-3-24(4-2)20(26)16-11-10-15(13-17(16)21)23-19(25)12-9-14-7-5-6-8-18(14)22/h5-13H,3-4H2,1-2H3,(H,23,25)/b12-9+.
What are the key properties of 2-chloro-N,N-diethyl-4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzamide?
2-chloro-N,N-diethyl-4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzamide has a molecular weight of 374.84 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-diethyl-4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 55673169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).