3-(3,4-dichlorophenyl)-N-(4,6-dimethylpyridin-1-ium-2-yl)prop-2-enamide

C16H15Cl2N2O+ — CID 4746135

IUPAC3-(3,4-dichlorophenyl)-N-(4,6-dimethylpyridin-1-ium-2-yl)prop-2-enamide
SMILESCc1cc(C)[nH+]c(NC(=O)C=Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C16H14Cl2N2O/c1-10-7-11(2)19-15(8-10)20-16(21)6-4-12-3-5-13(17)14(18)9-12/h3-9H,1-2H3,(H,19,20,21)/p+1
InChIKeyFTAMBCPAMSLSJN-UHFFFAOYSA-O
MW322.22 g/mol
LogP4.08
Rot. Bonds3

About 3-(3,4-dichlorophenyl)-N-(4,6-dimethylpyridin-1-ium-2-yl)prop-2-enamide

3-(3,4-dichlorophenyl)-N-(4,6-dimethylpyridin-1-ium-2-yl)prop-2-enamide (PubChem CID 4746135) has the molecular formula C16H15Cl2N2O+ and a molecular weight of 322.22 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-(4,6-dimethylpyridin-1-ium-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-N-(4,6-dimethylpyridin-1-ium-2-yl)prop-2-enamide
PubChem CID4746135
Molecular FormulaC16H15Cl2N2O+
Molecular Weight322.22 g/mol
Exact Mass321.06
IUPAC Name3-(3,4-dichlorophenyl)-N-(4,6-dimethylpyridin-1-ium-2-yl)prop-2-enamide
SMILESCc1cc(C)[nH+]c(NC(=O)C=Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C16H14Cl2N2O/c1-10-7-11(2)19-15(8-10)20-16(21)6-4-12-3-5-13(17)14(18)9-12/h3-9H,1-2H3,(H,19,20,21)/p+1
InChIKeyFTAMBCPAMSLSJN-UHFFFAOYSA-O
XLogP4.08
TPSA43.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dichlorophenyl)-N-[3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4675079
3-(4-chloro-3-methylphenyl)-N-(3,5-dimethylphenyl)prop-2-enamide
CID 54031031
N-(5-acetamido-2-chlorophenyl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 75842434
3-(3,4-dichlorophenyl)-N-pyridin-4-ylprop-2-enamide
CID 3485585
3-(3,4-dichlorophenyl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 2932282
3-(3,4-dichlorophenyl)-N-(4-methyl-3-pyridinyl)prop-2-enamide
CID 72687476
3-(3,4-dichlorophenyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide
CID 896647
3-(3,4-dichlorophenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 3605032
ethyl 4-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4152115
(E)-3-(3,4-dichlorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide
CID 78772179
(Z)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 54602092
(E)-3-(3,4-dichlorophenyl)-N-(2,3-dimethyl-5-sulfamoylphenyl)prop-2-enamide
CID 9141558

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-N-(4,6-dimethylpyridin-1-ium-2-yl)prop-2-enamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-N-(4,6-dimethylpyridin-1-ium-2-yl)prop-2-enamide (CID 4746135) is 3-(3,4-dichlorophenyl)-N-(4,6-dimethylpyridin-1-ium-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-N-(4,6-dimethylpyridin-1-ium-2-yl)prop-2-enamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N-(4,6-dimethylpyridin-1-ium-2-yl)prop-2-enamide is Cc1cc(C)[nH+]c(NC(=O)C=Cc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-N-(4,6-dimethylpyridin-1-ium-2-yl)prop-2-enamide?
The InChIKey is FTAMBCPAMSLSJN-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H14Cl2N2O/c1-10-7-11(2)19-15(8-10)20-16(21)6-4-12-3-5-13(17)14(18)9-12/h3-9H,1-2H3,(H,19,20,21)/p+1.
What are the key properties of 3-(3,4-dichlorophenyl)-N-(4,6-dimethylpyridin-1-ium-2-yl)prop-2-enamide?
3-(3,4-dichlorophenyl)-N-(4,6-dimethylpyridin-1-ium-2-yl)prop-2-enamide has a molecular weight of 322.22 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-N-(4,6-dimethylpyridin-1-ium-2-yl)prop-2-enamide is sourced from PubChem (CID 4746135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).