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

C16H19N3O2 — CID 108821332

IUPAC(Z)-2-cyano-N-(2-methylphenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide
SMILESCc1ccccc1NC(=O)/C(C#N)=C\NCC1CCCO1
InChIInChI=1S/C16H19N3O2/c1-12-5-2-3-7-15(12)19-16(20)13(9-17)10-18-11-14-6-4-8-21-14/h2-3,5,7,10,14,18H,4,6,8,11H2,1H3,(H,19,20)/b13-10-
InChIKeyLSKWBJYYQHKKCH-RAXLEYEMSA-N
MW285.35 g/mol
LogP2.11
Rot. Bonds5

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

(Z)-2-cyano-N-(2-methylphenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide (PubChem CID 108821332) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2-methylphenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2-methylphenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide
PubChem CID108821332
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name(Z)-2-cyano-N-(2-methylphenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide
SMILESCc1ccccc1NC(=O)/C(C#N)=C\NCC1CCCO1
InChIInChI=1S/C16H19N3O2/c1-12-5-2-3-7-15(12)19-16(20)13(9-17)10-18-11-14-6-4-8-21-14/h2-3,5,7,10,14,18H,4,6,8,11H2,1H3,(H,19,20)/b13-10-
InChIKeyLSKWBJYYQHKKCH-RAXLEYEMSA-N
XLogP2.11
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-acetamidophenyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108818415
butyl 2-[[(Z)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enoyl]amino]benzoate
CID 108855909
(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-methylpropyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108832867
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(3-phenylpropylamino)prop-2-enamide
CID 108839483
(Z)-2-cyano-N-(2-methylphenyl)-3-[(4-methylphenyl)methylamino]prop-2-enamide
CID 108821400
N'-(2-methylphenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943680
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108839145
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839432
(Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methylphenyl)prop-2-enamide
CID 108821597
(Z)-2-cyano-3-(5-hydroxypentylamino)-N-(2-methylphenyl)prop-2-enamide
CID 108821462

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2-methylphenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2-methylphenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide (CID 108821332) is (Z)-2-cyano-N-(2-methylphenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2-methylphenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2-methylphenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide is Cc1ccccc1NC(=O)/C(C#N)=C\NCC1CCCO1.
What is the InChIKey of (Z)-2-cyano-N-(2-methylphenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide?
The InChIKey is LSKWBJYYQHKKCH-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-12-5-2-3-7-15(12)19-16(20)13(9-17)10-18-11-14-6-4-8-21-14/h2-3,5,7,10,14,18H,4,6,8,11H2,1H3,(H,19,20)/b13-10-.
What are the key properties of (Z)-2-cyano-N-(2-methylphenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide?
(Z)-2-cyano-N-(2-methylphenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide has a molecular weight of 285.35 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2-methylphenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide is sourced from PubChem (CID 108821332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).