(Z)-N-tert-butyl-2-cyano-3-(3,4-dimethylanilino)prop-2-enamide

C16H21N3O — CID 108837804

IUPAC(Z)-N-tert-butyl-2-cyano-3-(3,4-dimethylanilino)prop-2-enamide
SMILESCc1ccc(N/C=C(/C#N)C(=O)NC(C)(C)C)cc1C
InChIInChI=1S/C16H21N3O/c1-11-6-7-14(8-12(11)2)18-10-13(9-17)15(20)19-16(3,4)5/h6-8,10,18H,1-5H3,(H,19,20)/b13-10-
InChIKeyXIPSCUPBUPRGNQ-RAXLEYEMSA-N
MW271.36 g/mol
LogP3.04
Rot. Bonds3

About (Z)-N-tert-butyl-2-cyano-3-(3,4-dimethylanilino)prop-2-enamide

(Z)-N-tert-butyl-2-cyano-3-(3,4-dimethylanilino)prop-2-enamide (PubChem CID 108837804) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is (Z)-N-tert-butyl-2-cyano-3-(3,4-dimethylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-tert-butyl-2-cyano-3-(3,4-dimethylanilino)prop-2-enamide
PubChem CID108837804
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name(Z)-N-tert-butyl-2-cyano-3-(3,4-dimethylanilino)prop-2-enamide
SMILESCc1ccc(N/C=C(/C#N)C(=O)NC(C)(C)C)cc1C
InChIInChI=1S/C16H21N3O/c1-11-6-7-14(8-12(11)2)18-10-13(9-17)15(20)19-16(3,4)5/h6-8,10,18H,1-5H3,(H,19,20)/b13-10-
InChIKeyXIPSCUPBUPRGNQ-RAXLEYEMSA-N
XLogP3.04
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.04
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)-N-tert-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108837910
(Z)-N-tert-butyl-2-cyano-3-(3-hydroxyanilino)prop-2-enamide
CID 108837637
(Z)-N-tert-butyl-2-cyano-3-(2,4-dimethylanilino)prop-2-enamide
CID 108837747
4-[[(Z)-2-cyano-3-(3,4-dimethylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819202
(Z)-N-tert-butyl-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide
CID 108837919
(Z)-N-tert-butyl-2-cyano-3-(methylamino)prop-2-enamide
CID 108837831
4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823151
(Z)-N-tert-butyl-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide
CID 108837727
(Z)-3-(4-bromo-3-methylanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815980
(Z)-N-tert-butyl-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enamide
CID 108837655
(Z)-3-(tert-butylamino)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108849947
(Z)-2-cyano-3-(3,4-dimethylanilino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852659

Frequently Asked Questions

What is the IUPAC name of (Z)-N-tert-butyl-2-cyano-3-(3,4-dimethylanilino)prop-2-enamide?
The IUPAC name of (Z)-N-tert-butyl-2-cyano-3-(3,4-dimethylanilino)prop-2-enamide (CID 108837804) is (Z)-N-tert-butyl-2-cyano-3-(3,4-dimethylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-tert-butyl-2-cyano-3-(3,4-dimethylanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-tert-butyl-2-cyano-3-(3,4-dimethylanilino)prop-2-enamide is Cc1ccc(N/C=C(/C#N)C(=O)NC(C)(C)C)cc1C.
What is the InChIKey of (Z)-N-tert-butyl-2-cyano-3-(3,4-dimethylanilino)prop-2-enamide?
The InChIKey is XIPSCUPBUPRGNQ-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H21N3O/c1-11-6-7-14(8-12(11)2)18-10-13(9-17)15(20)19-16(3,4)5/h6-8,10,18H,1-5H3,(H,19,20)/b13-10-.
What are the key properties of (Z)-N-tert-butyl-2-cyano-3-(3,4-dimethylanilino)prop-2-enamide?
(Z)-N-tert-butyl-2-cyano-3-(3,4-dimethylanilino)prop-2-enamide has a molecular weight of 271.36 g/mol, XLogP of 3.04, 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-2-cyano-3-(3,4-dimethylanilino)prop-2-enamide is sourced from PubChem (CID 108837804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).