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

C16H20ClN3O — CID 108837919

IUPAC(Z)-N-tert-butyl-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide
SMILESCc1cc(C)c(N/C=C(/C#N)C(=O)NC(C)(C)C)c(Cl)c1
InChIInChI=1S/C16H20ClN3O/c1-10-6-11(2)14(13(17)7-10)19-9-12(8-18)15(21)20-16(3,4)5/h6-7,9,19H,1-5H3,(H,20,21)/b12-9-
InChIKeyXZVSZXXCEJXSTC-XFXZXTDPSA-N
MW305.81 g/mol
LogP3.69
Rot. Bonds3

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

(Z)-N-tert-butyl-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide (PubChem CID 108837919) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is (Z)-N-tert-butyl-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-tert-butyl-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide
PubChem CID108837919
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name(Z)-N-tert-butyl-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide
SMILESCc1cc(C)c(N/C=C(/C#N)C(=O)NC(C)(C)C)c(Cl)c1
InChIInChI=1S/C16H20ClN3O/c1-10-6-11(2)14(13(17)7-10)19-9-12(8-18)15(21)20-16(3,4)5/h6-7,9,19H,1-5H3,(H,20,21)/b12-9-
InChIKeyXZVSZXXCEJXSTC-XFXZXTDPSA-N
XLogP3.69
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2-chloro-4,6-dimethylanilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854639
(Z)-3-(2-chloro-4,6-dimethylanilino)-2-cyano-N-cyclohexylprop-2-enamide
CID 108831603
(Z)-N-tert-butyl-2-cyano-3-(2,4-dimethylanilino)prop-2-enamide
CID 108837747
(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
N'-tert-butyl-N-(2-chloro-4,6-dimethylphenyl)oxamide
CID 108506923
(Z)-N-tert-butyl-2-cyano-3-(3,4-dimethylanilino)prop-2-enamide
CID 108837804
(Z)-N-tert-butyl-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enamide
CID 108837655
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108835864
(Z)-2-cyano-N-(4-methylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108817262
(Z)-N-tert-butyl-2-cyano-3-(methylamino)prop-2-enamide
CID 108837831
(Z)-N-tert-butyl-2-cyano-3-(3-hydroxyanilino)prop-2-enamide
CID 108837637

Frequently Asked Questions

What is the IUPAC name of (Z)-N-tert-butyl-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-tert-butyl-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide (CID 108837919) is (Z)-N-tert-butyl-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-tert-butyl-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-tert-butyl-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide is Cc1cc(C)c(N/C=C(/C#N)C(=O)NC(C)(C)C)c(Cl)c1.
What is the InChIKey of (Z)-N-tert-butyl-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide?
The InChIKey is XZVSZXXCEJXSTC-XFXZXTDPSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-10-6-11(2)14(13(17)7-10)19-9-12(8-18)15(21)20-16(3,4)5/h6-7,9,19H,1-5H3,(H,20,21)/b12-9-.
What are the key properties of (Z)-N-tert-butyl-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide?
(Z)-N-tert-butyl-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide has a molecular weight of 305.81 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-tert-butyl-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108837919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).