(Z)-3-(3-chloropropylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide

C13H12Cl3N3O — CID 108825100

IUPAC(Z)-3-(3-chloropropylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C/NCCCCl)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C13H12Cl3N3O/c14-5-2-6-18-8-9(7-17)13(20)19-11-4-1-3-10(15)12(11)16/h1,3-4,8,18H,2,5-6H2,(H,19,20)/b9-8-
InChIKeyQQJSGZBQBDJCRK-HJWRWDBZSA-N
MW332.62 g/mol
LogP3.56
Rot. Bonds6

About (Z)-3-(3-chloropropylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide

(Z)-3-(3-chloropropylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide (PubChem CID 108825100) has the molecular formula C13H12Cl3N3O and a molecular weight of 332.62 g/mol. Its IUPAC name is (Z)-3-(3-chloropropylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-chloropropylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
PubChem CID108825100
Molecular FormulaC13H12Cl3N3O
Molecular Weight332.62 g/mol
Exact Mass331.00
IUPAC Name(Z)-3-(3-chloropropylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C/NCCCCl)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C13H12Cl3N3O/c14-5-2-6-18-8-9(7-17)13(20)19-11-4-1-3-10(15)12(11)16/h1,3-4,8,18H,2,5-6H2,(H,19,20)/b9-8-
InChIKeyQQJSGZBQBDJCRK-HJWRWDBZSA-N
XLogP3.56
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.62
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-(diethylamino)propylamino]prop-2-enamide
CID 108825180
(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825051
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide
CID 108825341
methyl 2-[[(Z)-3-(3-chloropropylamino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851483
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108825239
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2-hydroxyethylamino)prop-2-enamide
CID 108824466
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide
CID 108823700
(Z)-3-(2-acetamidoethylamino)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824512
(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827337
(Z)-3-(benzhydrylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825063
(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843281
(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 108851855

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloropropylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(3-chloropropylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide (CID 108825100) is (Z)-3-(3-chloropropylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-chloropropylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(3-chloropropylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide is N#C/C(=C/NCCCCl)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of (Z)-3-(3-chloropropylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
The InChIKey is QQJSGZBQBDJCRK-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H12Cl3N3O/c14-5-2-6-18-8-9(7-17)13(20)19-11-4-1-3-10(15)12(11)16/h1,3-4,8,18H,2,5-6H2,(H,19,20)/b9-8-.
What are the key properties of (Z)-3-(3-chloropropylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
(Z)-3-(3-chloropropylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide has a molecular weight of 332.62 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-chloropropylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 108825100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).