(Z)-3-(2-chloro-4,6-dimethylanilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide

C14H15Cl2N3O — CID 108854639

IUPAC(Z)-3-(2-chloro-4,6-dimethylanilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide
SMILESCc1cc(C)c(N/C=C(/C#N)C(=O)NCCCl)c(Cl)c1
InChIInChI=1S/C14H15Cl2N3O/c1-9-5-10(2)13(12(16)6-9)19-8-11(7-17)14(20)18-4-3-15/h5-6,8,19H,3-4H2,1-2H3,(H,18,20)/b11-8-
InChIKeyTXJHMDAHWFPKFA-FLIBITNWSA-N
MW312.20 g/mol
LogP3.13
Rot. Bonds5

About (Z)-3-(2-chloro-4,6-dimethylanilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide

(Z)-3-(2-chloro-4,6-dimethylanilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide (PubChem CID 108854639) has the molecular formula C14H15Cl2N3O and a molecular weight of 312.20 g/mol. Its IUPAC name is (Z)-3-(2-chloro-4,6-dimethylanilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-chloro-4,6-dimethylanilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide
PubChem CID108854639
Molecular FormulaC14H15Cl2N3O
Molecular Weight312.20 g/mol
Exact Mass311.06
IUPAC Name(Z)-3-(2-chloro-4,6-dimethylanilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide
SMILESCc1cc(C)c(N/C=C(/C#N)C(=O)NCCCl)c(Cl)c1
InChIInChI=1S/C14H15Cl2N3O/c1-9-5-10(2)13(12(16)6-9)19-8-11(7-17)14(20)18-4-3-15/h5-6,8,19H,3-4H2,1-2H3,(H,18,20)/b11-8-
InChIKeyTXJHMDAHWFPKFA-FLIBITNWSA-N
XLogP3.13
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-N-tert-butyl-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide
CID 108837919
(Z)-3-(2-chloro-4,6-dimethylanilino)-2-cyano-N-cyclohexylprop-2-enamide
CID 108831603
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108835864
(Z)-N-(4-acetylphenyl)-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide
CID 108856504
(Z)-3-(2-chloro-4,6-dimethylanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828632
(Z)-N-benzyl-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108842178
(Z)-N-benzyl-3-(2-chloro-4,6-dimethylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108830118
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108840711
(Z)-2-cyano-N-(4-methylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108817262
(Z)-N-(2-chloroethyl)-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 108854494
(Z)-2-cyano-3-(ethylamino)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851162
(Z)-3-[2-(3-bromophenyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854700

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloro-4,6-dimethylanilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(2-chloro-4,6-dimethylanilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide (CID 108854639) is (Z)-3-(2-chloro-4,6-dimethylanilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(2-chloro-4,6-dimethylanilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(2-chloro-4,6-dimethylanilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide is Cc1cc(C)c(N/C=C(/C#N)C(=O)NCCCl)c(Cl)c1.
What is the InChIKey of (Z)-3-(2-chloro-4,6-dimethylanilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide?
The InChIKey is TXJHMDAHWFPKFA-FLIBITNWSA-N. The full InChI is InChI=1S/C14H15Cl2N3O/c1-9-5-10(2)13(12(16)6-9)19-8-11(7-17)14(20)18-4-3-15/h5-6,8,19H,3-4H2,1-2H3,(H,18,20)/b11-8-.
What are the key properties of (Z)-3-(2-chloro-4,6-dimethylanilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide?
(Z)-3-(2-chloro-4,6-dimethylanilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide has a molecular weight of 312.20 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chloro-4,6-dimethylanilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108854639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).