(Z)-N-tert-butyl-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enamide

C15H18ClN3O — CID 108837655

IUPAC(Z)-N-tert-butyl-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enamide
SMILESCc1c(Cl)cccc1N/C=C(/C#N)C(=O)NC(C)(C)C
InChIInChI=1S/C15H18ClN3O/c1-10-12(16)6-5-7-13(10)18-9-11(8-17)14(20)19-15(2,3)4/h5-7,9,18H,1-4H3,(H,19,20)/b11-9-
InChIKeyWIHSCUZSOCCOIQ-LUAWRHEFSA-N
MW291.78 g/mol
LogP3.38
Rot. Bonds3

About (Z)-N-tert-butyl-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enamide

(Z)-N-tert-butyl-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enamide (PubChem CID 108837655) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is (Z)-N-tert-butyl-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-tert-butyl-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enamide
PubChem CID108837655
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name(Z)-N-tert-butyl-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enamide
SMILESCc1c(Cl)cccc1N/C=C(/C#N)C(=O)NC(C)(C)C
InChIInChI=1S/C15H18ClN3O/c1-10-12(16)6-5-7-13(10)18-9-11(8-17)14(20)19-15(2,3)4/h5-7,9,18H,1-4H3,(H,19,20)/b11-9-
InChIKeyWIHSCUZSOCCOIQ-LUAWRHEFSA-N
XLogP3.38
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.38
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

3-[[(Z)-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817561
(Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-cyclopentylprop-2-enamide
CID 108835417
(Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108820917
(Z)-N-tert-butyl-2-cyano-3-(2-ethylanilino)prop-2-enamide
CID 108837878
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108823509
(Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848790
(Z)-N-tert-butyl-2-cyano-3-(quinolin-8-ylamino)prop-2-enamide
CID 108837898
(Z)-N-tert-butyl-2-cyano-3-(2,4-dimethylanilino)prop-2-enamide
CID 108837747
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide
CID 108823544
(Z)-3-(4-acetylanilino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823616
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108823783
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-ethoxyanilino)prop-2-enamide
CID 108823764

Frequently Asked Questions

What is the IUPAC name of (Z)-N-tert-butyl-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-tert-butyl-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enamide (CID 108837655) is (Z)-N-tert-butyl-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-tert-butyl-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-tert-butyl-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enamide is Cc1c(Cl)cccc1N/C=C(/C#N)C(=O)NC(C)(C)C.
What is the InChIKey of (Z)-N-tert-butyl-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enamide?
The InChIKey is WIHSCUZSOCCOIQ-LUAWRHEFSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-10-12(16)6-5-7-13(10)18-9-11(8-17)14(20)19-15(2,3)4/h5-7,9,18H,1-4H3,(H,19,20)/b11-9-.
What are the key properties of (Z)-N-tert-butyl-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enamide?
(Z)-N-tert-butyl-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enamide has a molecular weight of 291.78 g/mol, XLogP of 3.38, 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-(3-chloro-2-methylanilino)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108837655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).