(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide

C19H25N3O2 — CID 108839432

IUPAC(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCCC(C)c1ccccc1N/C=C(/C#N)C(=O)NCC1CCCO1
InChIInChI=1S/C19H25N3O2/c1-3-14(2)17-8-4-5-9-18(17)21-12-15(11-20)19(23)22-13-16-7-6-10-24-16/h4-5,8-9,12,14,16,21H,3,6-7,10,13H2,1-2H3,(H,22,23)/b15-12-
InChIKeyUQIAHHXWHRXCBK-QINSGFPZSA-N
MW327.43 g/mol
LogP3.31
Rot. Bonds7

About (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide

(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 108839432) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID108839432
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCCC(C)c1ccccc1N/C=C(/C#N)C(=O)NCC1CCCO1
InChIInChI=1S/C19H25N3O2/c1-3-14(2)17-8-4-5-9-18(17)21-12-15(11-20)19(23)22-13-16-7-6-10-24-16/h4-5,8-9,12,14,16,21H,3,6-7,10,13H2,1-2H3,(H,22,23)/b15-12-
InChIKeyUQIAHHXWHRXCBK-QINSGFPZSA-N
XLogP3.31
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.31
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)-2-cyano-N-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108839145
(Z)-3-(4-anilinoanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839316
(Z)-2-cyano-3-(4-fluoroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839223
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108839275
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
(Z)-3-(2-butan-2-ylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108837194
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839374
methyl 3-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]benzoate
CID 108839451
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857644
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830512
(Z)-2-cyano-N-(2-methylphenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108821332
2-cyano-N-(oxolan-2-ylmethyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 3118606

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 108839432) is (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide is CCC(C)c1ccccc1N/C=C(/C#N)C(=O)NCC1CCCO1.
What is the InChIKey of (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is UQIAHHXWHRXCBK-QINSGFPZSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-3-14(2)17-8-4-5-9-18(17)21-12-15(11-20)19(23)22-13-16-7-6-10-24-16/h4-5,8-9,12,14,16,21H,3,6-7,10,13H2,1-2H3,(H,22,23)/b15-12-.
What are the key properties of (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 327.43 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 108839432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).