(Z)-N-(4-acetamidophenyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide

C17H20N4O3 — CID 108818415

IUPAC(Z)-N-(4-acetamidophenyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide
SMILESCC(=O)Nc1ccc(NC(=O)/C(C#N)=C\NCC2CCCO2)cc1
InChIInChI=1S/C17H20N4O3/c1-12(22)20-14-4-6-15(7-5-14)21-17(23)13(9-18)10-19-11-16-3-2-8-24-16/h4-7,10,16,19H,2-3,8,11H2,1H3,(H,20,22)(H,21,23)/b13-10-
InChIKeyCKVXPXKJDKTCEQ-RAXLEYEMSA-N
MW328.37 g/mol
LogP1.76
Rot. Bonds6

About (Z)-N-(4-acetamidophenyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide

(Z)-N-(4-acetamidophenyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide (PubChem CID 108818415) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is (Z)-N-(4-acetamidophenyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-acetamidophenyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide
PubChem CID108818415
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name(Z)-N-(4-acetamidophenyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide
SMILESCC(=O)Nc1ccc(NC(=O)/C(C#N)=C\NCC2CCCO2)cc1
InChIInChI=1S/C17H20N4O3/c1-12(22)20-14-4-6-15(7-5-14)21-17(23)13(9-18)10-19-11-16-3-2-8-24-16/h4-7,10,16,19H,2-3,8,11H2,1H3,(H,20,22)(H,21,23)/b13-10-
InChIKeyCKVXPXKJDKTCEQ-RAXLEYEMSA-N
XLogP1.76
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108821705
(Z)-2-cyano-N-(4-nitrophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108852925
(Z)-2-cyano-N-(2-methylphenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108821332
N'-(4-acetamidophenyl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7379139
(Z)-2-cyano-N-(2-methylpropyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108832867
(Z)-2-cyano-3-(4-fluoroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839223
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839374
butyl 2-[[(Z)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enoyl]amino]benzoate
CID 108855909
(Z)-N-(3-chloropropyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108854044
(Z)-3-(4-anilinoanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839316
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(3-phenylpropylamino)prop-2-enamide
CID 108839483
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(3-hydroxypropylamino)prop-2-enamide
CID 108818647

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-acetamidophenyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide?
The IUPAC name of (Z)-N-(4-acetamidophenyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide (CID 108818415) is (Z)-N-(4-acetamidophenyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-acetamidophenyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-acetamidophenyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide is CC(=O)Nc1ccc(NC(=O)/C(C#N)=C\NCC2CCCO2)cc1.
What is the InChIKey of (Z)-N-(4-acetamidophenyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide?
The InChIKey is CKVXPXKJDKTCEQ-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-12(22)20-14-4-6-15(7-5-14)21-17(23)13(9-18)10-19-11-16-3-2-8-24-16/h4-7,10,16,19H,2-3,8,11H2,1H3,(H,20,22)(H,21,23)/b13-10-.
What are the key properties of (Z)-N-(4-acetamidophenyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide?
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide has a molecular weight of 328.37 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-acetamidophenyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide is sourced from PubChem (CID 108818415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).