(Z)-3-(4-anilinoanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide

C21H22N4O2 — CID 108839316

IUPAC(Z)-3-(4-anilinoanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ccc(Nc2ccccc2)cc1)C(=O)NCC1CCCO1
InChIInChI=1S/C21H22N4O2/c22-13-16(21(26)24-15-20-7-4-12-27-20)14-23-17-8-10-19(11-9-17)25-18-5-2-1-3-6-18/h1-3,5-6,8-11,14,20,23,25H,4,7,12,15H2,(H,24,26)/b16-14-
InChIKeyRQEIJODTWKVARX-PEZBUJJGSA-N
MW362.43 g/mol
LogP3.54
Rot. Bonds7

About (Z)-3-(4-anilinoanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide

(Z)-3-(4-anilinoanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 108839316) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is (Z)-3-(4-anilinoanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-anilinoanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID108839316
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name(Z)-3-(4-anilinoanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ccc(Nc2ccccc2)cc1)C(=O)NCC1CCCO1
InChIInChI=1S/C21H22N4O2/c22-13-16(21(26)24-15-20-7-4-12-27-20)14-23-17-8-10-19(11-9-17)25-18-5-2-1-3-6-18/h1-3,5-6,8-11,14,20,23,25H,4,7,12,15H2,(H,24,26)/b16-14-
InChIKeyRQEIJODTWKVARX-PEZBUJJGSA-N
XLogP3.54
TPSA86.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'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-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
methyl 3-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]benzoate
CID 108839451
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108839275
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108839145
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(3-phenylpropylamino)prop-2-enamide
CID 108839483
(2E,4E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-5-phenylpenta-2,4-dienamide
CID 1350623
(Z)-2-cyano-3-(dibenzylamino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839300
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839432
(Z)-2-cyano-3-(cyclopentylamino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839179
N-(oxolan-2-ylmethyl)-N'-phenyloxamide
CID 3114289

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-anilinoanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-anilinoanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 108839316) is (Z)-3-(4-anilinoanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-anilinoanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-anilinoanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide is N#C/C(=C/Nc1ccc(Nc2ccccc2)cc1)C(=O)NCC1CCCO1.
What is the InChIKey of (Z)-3-(4-anilinoanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is RQEIJODTWKVARX-PEZBUJJGSA-N. The full InChI is InChI=1S/C21H22N4O2/c22-13-16(21(26)24-15-20-7-4-12-27-20)14-23-17-8-10-19(11-9-17)25-18-5-2-1-3-6-18/h1-3,5-6,8-11,14,20,23,25H,4,7,12,15H2,(H,24,26)/b16-14-.
What are the key properties of (Z)-3-(4-anilinoanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?
(Z)-3-(4-anilinoanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 362.43 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-anilinoanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 108839316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).