(Z)-2-cyano-N-(2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide

C19H27N3O — CID 108821467

IUPAC(Z)-2-cyano-N-(2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
SMILESCc1ccccc1NC(=O)/C(C#N)=C\NC(C)(C)CC(C)(C)C
InChIInChI=1S/C19H27N3O/c1-14-9-7-8-10-16(14)22-17(23)15(11-20)12-21-19(5,6)13-18(2,3)4/h7-10,12,21H,13H2,1-6H3,(H,22,23)/b15-12-
InChIKeyLJZMSVNORQLUAV-QINSGFPZSA-N
MW313.44 g/mol
LogP4.15
Rot. Bonds5

About (Z)-2-cyano-N-(2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide

(Z)-2-cyano-N-(2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide (PubChem CID 108821467) has the molecular formula C19H27N3O and a molecular weight of 313.44 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
PubChem CID108821467
Molecular FormulaC19H27N3O
Molecular Weight313.44 g/mol
Exact Mass313.22
IUPAC Name(Z)-2-cyano-N-(2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
SMILESCc1ccccc1NC(=O)/C(C#N)=C\NC(C)(C)CC(C)(C)C
InChIInChI=1S/C19H27N3O/c1-14-9-7-8-10-16(14)22-17(23)15(11-20)12-21-19(5,6)13-18(2,3)4/h7-10,12,21H,13H2,1-6H3,(H,22,23)/b15-12-
InChIKeyLJZMSVNORQLUAV-QINSGFPZSA-N
XLogP4.15
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.15
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-N-(4-hydroxy-2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
CID 108843376
(Z)-N-benzyl-2-cyano-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
CID 108842268
(Z)-2-cyano-N-(2-methylphenyl)-3-[(4-methylphenyl)methylamino]prop-2-enamide
CID 108821400
(Z)-2-cyano-3-(5-hydroxypentylamino)-N-(2-methylphenyl)prop-2-enamide
CID 108821462
(Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methylphenyl)prop-2-enamide
CID 108821597
(Z)-2-cyano-N-(2-methylphenyl)-3-(naphthalen-2-ylamino)prop-2-enamide
CID 108821488
ethyl 3-[[(Z)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108821591
N-(2-methylphenyl)-2-(2,4,4-trimethylpentan-2-ylamino)acetamide
CID 60976322
(Z)-2-cyano-3-(dipropylamino)-N-(2-methylphenyl)prop-2-enamide
CID 108821492
(Z)-2-cyano-3-(2-methylanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824639
(Z)-3-(tert-butylamino)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108849947
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methylphenyl)prop-2-enamide
CID 108821585

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide (CID 108821467) is (Z)-2-cyano-N-(2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide is Cc1ccccc1NC(=O)/C(C#N)=C\NC(C)(C)CC(C)(C)C.
What is the InChIKey of (Z)-2-cyano-N-(2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide?
The InChIKey is LJZMSVNORQLUAV-QINSGFPZSA-N. The full InChI is InChI=1S/C19H27N3O/c1-14-9-7-8-10-16(14)22-17(23)15(11-20)12-21-19(5,6)13-18(2,3)4/h7-10,12,21H,13H2,1-6H3,(H,22,23)/b15-12-.
What are the key properties of (Z)-2-cyano-N-(2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide?
(Z)-2-cyano-N-(2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide has a molecular weight of 313.44 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide is sourced from PubChem (CID 108821467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).