2-cyano-3-(2,2-dimethoxyethylamino)-N-(2-propan-2-ylphenyl)prop-2-enamide

C17H23N3O3 — CID 171152539

IUPAC2-cyano-3-(2,2-dimethoxyethylamino)-N-(2-propan-2-ylphenyl)prop-2-enamide
SMILESCOC(CNC=C(C#N)C(=O)Nc1ccccc1C(C)C)OC
InChIInChI=1S/C17H23N3O3/c1-12(2)14-7-5-6-8-15(14)20-17(21)13(9-18)10-19-11-16(22-3)23-4/h5-8,10,12,16,19H,11H2,1-4H3,(H,20,21)
InChIKeyHKFFWYHEBRNNRY-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.36
Rot. Bonds8

About 2-cyano-3-(2,2-dimethoxyethylamino)-N-(2-propan-2-ylphenyl)prop-2-enamide

2-cyano-3-(2,2-dimethoxyethylamino)-N-(2-propan-2-ylphenyl)prop-2-enamide (PubChem CID 171152539) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-cyano-3-(2,2-dimethoxyethylamino)-N-(2-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(2,2-dimethoxyethylamino)-N-(2-propan-2-ylphenyl)prop-2-enamide
PubChem CID171152539
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name2-cyano-3-(2,2-dimethoxyethylamino)-N-(2-propan-2-ylphenyl)prop-2-enamide
SMILESCOC(CNC=C(C#N)C(=O)Nc1ccccc1C(C)C)OC
InChIInChI=1S/C17H23N3O3/c1-12(2)14-7-5-6-8-15(14)20-17(21)13(9-18)10-19-11-16(22-3)23-4/h5-8,10,12,16,19H,11H2,1-4H3,(H,20,21)
InChIKeyHKFFWYHEBRNNRY-UHFFFAOYSA-N
XLogP2.36
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
CID 108824490
(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824885
ethyl 3-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]propanoate
CID 108824946
(Z)-2-cyano-3-(3-ethoxypropylamino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824673
(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824956
(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824889
(Z)-2-cyano-3-(2-methylanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824639
(E)-2-cyano-3-phenyl-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 19169428
(Z)-N-(3-acetylphenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
CID 108856831
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824970
(Z)-2-cyano-3-(2,3-dichloroanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824649
2-[4-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]phenyl]acetic acid
CID 108824784

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2,2-dimethoxyethylamino)-N-(2-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(2,2-dimethoxyethylamino)-N-(2-propan-2-ylphenyl)prop-2-enamide (CID 171152539) is 2-cyano-3-(2,2-dimethoxyethylamino)-N-(2-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(2,2-dimethoxyethylamino)-N-(2-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(2,2-dimethoxyethylamino)-N-(2-propan-2-ylphenyl)prop-2-enamide is COC(CNC=C(C#N)C(=O)Nc1ccccc1C(C)C)OC.
What is the InChIKey of 2-cyano-3-(2,2-dimethoxyethylamino)-N-(2-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is HKFFWYHEBRNNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-12(2)14-7-5-6-8-15(14)20-17(21)13(9-18)10-19-11-16(22-3)23-4/h5-8,10,12,16,19H,11H2,1-4H3,(H,20,21).
What are the key properties of 2-cyano-3-(2,2-dimethoxyethylamino)-N-(2-propan-2-ylphenyl)prop-2-enamide?
2-cyano-3-(2,2-dimethoxyethylamino)-N-(2-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 317.39 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2,2-dimethoxyethylamino)-N-(2-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 171152539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).