4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide

C20H20Cl2N2O2 — CID 8503699

IUPAC4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C20H20Cl2N2O2/c1-3-24(4-2)20(26)15-7-9-16(10-8-15)23-19(25)12-6-14-5-11-17(21)18(22)13-14/h5-13H,3-4H2,1-2H3,(H,23,25)/b12-6+
InChIKeyFFHBOXRSXINCOU-WUXMJOGZSA-N
MW391.30 g/mol
LogP5.13
Rot. Bonds6

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

4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide (PubChem CID 8503699) has the molecular formula C20H20Cl2N2O2 and a molecular weight of 391.30 g/mol. Its IUPAC name is 4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide
PubChem CID8503699
Molecular FormulaC20H20Cl2N2O2
Molecular Weight391.30 g/mol
Exact Mass390.09
IUPAC Name4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C20H20Cl2N2O2/c1-3-24(4-2)20(26)15-7-9-16(10-8-15)23-19(25)12-6-14-5-11-17(21)18(22)13-14/h5-13H,3-4H2,1-2H3,(H,23,25)/b12-6+
InChIKeyFFHBOXRSXINCOU-WUXMJOGZSA-N
XLogP5.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.30
LogP ≤ 55.13
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

ethyl 4-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4152115
3-(3,4-dichlorophenyl)-N-pyridin-4-ylprop-2-enamide
CID 3485585
3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 29331413
3-(3,4-dichlorophenyl)-N-[3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4675079
3-chloro-N,N-diethyl-5-[4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfinylbenzamide
CID 90011949
(E)-3-(3,4-dichlorophenyl)-N-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 9219752
N-(5-acetamido-2-chlorophenyl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 75842434
4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-dipropylbenzamide
CID 17196156
4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
CID 134052074
N-(3,4-dichlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 5046140
ethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4181122
4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide
CID 8503764

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide?
The IUPAC name of 4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide (CID 8503699) is 4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide?
The canonical SMILES for 4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide?
The InChIKey is FFHBOXRSXINCOU-WUXMJOGZSA-N. The full InChI is InChI=1S/C20H20Cl2N2O2/c1-3-24(4-2)20(26)15-7-9-16(10-8-15)23-19(25)12-6-14-5-11-17(21)18(22)13-14/h5-13H,3-4H2,1-2H3,(H,23,25)/b12-6+.
What are the key properties of 4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide?
4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide has a molecular weight of 391.30 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide is sourced from PubChem (CID 8503699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).