(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(2-methylpropyl)prop-2-enamide

C16H21N3O — CID 108833133

IUPAC(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(2-methylpropyl)prop-2-enamide
SMILESCc1ccccc1CN/C=C(/C#N)C(=O)NCC(C)C
InChIInChI=1S/C16H21N3O/c1-12(2)9-19-16(20)15(8-17)11-18-10-14-7-5-4-6-13(14)3/h4-7,11-12,18H,9-10H2,1-3H3,(H,19,20)/b15-11-
InChIKeyXAGIWGBTTYORBI-PTNGSMBKSA-N
MW271.36 g/mol
LogP2.26
Rot. Bonds6

About (Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(2-methylpropyl)prop-2-enamide

(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(2-methylpropyl)prop-2-enamide (PubChem CID 108833133) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is (Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(2-methylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(2-methylpropyl)prop-2-enamide
PubChem CID108833133
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(2-methylpropyl)prop-2-enamide
SMILESCc1ccccc1CN/C=C(/C#N)C(=O)NCC(C)C
InChIInChI=1S/C16H21N3O/c1-12(2)9-19-16(20)15(8-17)11-18-10-14-7-5-4-6-13(14)3/h4-7,11-12,18H,9-10H2,1-3H3,(H,19,20)/b15-11-
InChIKeyXAGIWGBTTYORBI-PTNGSMBKSA-N
XLogP2.26
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.26
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)-2-cyano-3-[(2-methylphenyl)methylamino]-N-propan-2-ylprop-2-enamide
CID 108829789
2-[[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846487
(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823090
(Z)-2-cyano-3-[(4-fluorophenyl)methylamino]-N-(2-methylpropyl)prop-2-enamide
CID 108833053
(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-(2-methylpropyl)prop-2-enamide
CID 108833136
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-methylphenyl)methylamino]prop-2-enamide
CID 108836471
(Z)-2-cyano-3-(2-hydroxypropylamino)-N-(2-methylpropyl)prop-2-enamide
CID 108832958
(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108842053
ethyl 2-[[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]amino]benzoate
CID 108827190
(Z)-3-[(2-methylphenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862467
3-[[(Z)-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid
CID 108817877
(Z)-3-(2-chloroethylamino)-2-cyano-N-(2-methylpropyl)prop-2-enamide
CID 108832908

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(2-methylpropyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(2-methylpropyl)prop-2-enamide (CID 108833133) is (Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(2-methylpropyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(2-methylpropyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(2-methylpropyl)prop-2-enamide is Cc1ccccc1CN/C=C(/C#N)C(=O)NCC(C)C.
What is the InChIKey of (Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(2-methylpropyl)prop-2-enamide?
The InChIKey is XAGIWGBTTYORBI-PTNGSMBKSA-N. The full InChI is InChI=1S/C16H21N3O/c1-12(2)9-19-16(20)15(8-17)11-18-10-14-7-5-4-6-13(14)3/h4-7,11-12,18H,9-10H2,1-3H3,(H,19,20)/b15-11-.
What are the key properties of (Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(2-methylpropyl)prop-2-enamide?
(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(2-methylpropyl)prop-2-enamide has a molecular weight of 271.36 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(2-methylpropyl)prop-2-enamide is sourced from PubChem (CID 108833133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).