(Z)-3-(3-acetamidoanilino)-2-cyano-N-cyclododecylprop-2-enamide

C24H34N4O2 — CID 108862713

IUPAC(Z)-3-(3-acetamidoanilino)-2-cyano-N-cyclododecylprop-2-enamide
SMILESCC(=O)Nc1cccc(N/C=C(/C#N)C(=O)NC2CCCCCCCCCCC2)c1
InChIInChI=1S/C24H34N4O2/c1-19(29)27-23-15-11-14-22(16-23)26-18-20(17-25)24(30)28-21-12-9-7-5-3-2-4-6-8-10-13-21/h11,14-16,18,21,26H,2-10,12-13H2,1H3,(H,27,29)(H,28,30)/b20-18-
InChIKeyQJZZLKGAIJISIM-ZZEZOPTASA-N
MW410.56 g/mol
LogP5.25
Rot. Bonds5

About (Z)-3-(3-acetamidoanilino)-2-cyano-N-cyclododecylprop-2-enamide

(Z)-3-(3-acetamidoanilino)-2-cyano-N-cyclododecylprop-2-enamide (PubChem CID 108862713) has the molecular formula C24H34N4O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is (Z)-3-(3-acetamidoanilino)-2-cyano-N-cyclododecylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-acetamidoanilino)-2-cyano-N-cyclododecylprop-2-enamide
PubChem CID108862713
Molecular FormulaC24H34N4O2
Molecular Weight410.56 g/mol
Exact Mass410.27
IUPAC Name(Z)-3-(3-acetamidoanilino)-2-cyano-N-cyclododecylprop-2-enamide
SMILESCC(=O)Nc1cccc(N/C=C(/C#N)C(=O)NC2CCCCCCCCCCC2)c1
InChIInChI=1S/C24H34N4O2/c1-19(29)27-23-15-11-14-22(16-23)26-18-20(17-25)24(30)28-21-12-9-7-5-3-2-4-6-8-10-13-21/h11,14-16,18,21,26H,2-10,12-13H2,1H3,(H,27,29)(H,28,30)/b20-18-
InChIKeyQJZZLKGAIJISIM-ZZEZOPTASA-N
XLogP5.25
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 55.25
H-Bond Donors ≤ 53
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-cyclododecyl-3-(pyridin-3-ylamino)prop-2-enamide
CID 108862706
(Z)-2-cyano-N-cyclopentyl-3-(4-hydroxyanilino)prop-2-enamide
CID 108835427
(Z)-2-cyano-N-cyclohexyl-3-(2,6-diethylanilino)prop-2-enamide
CID 108831412
(Z)-3-(3-acetamidoanilino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827436
(Z)-2-cyano-N-cyclopentyl-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108835409
4-[[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108835416
2-[[(Z)-3-(3-acetamidoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844868
(Z)-2-cyano-N-cyclohexyl-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108831470
(Z)-2-cyano-N-cyclohexyl-3-(methylamino)prop-2-enamide
CID 108831518
3-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoic acid
CID 108816303
(Z)-2-cyano-N-cyclopentyl-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108835608
(Z)-2-cyano-3-(cyclopentylamino)-N-(3-methylphenyl)prop-2-enamide
CID 108858510

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-acetamidoanilino)-2-cyano-N-cyclododecylprop-2-enamide?
The IUPAC name of (Z)-3-(3-acetamidoanilino)-2-cyano-N-cyclododecylprop-2-enamide (CID 108862713) is (Z)-3-(3-acetamidoanilino)-2-cyano-N-cyclododecylprop-2-enamide.
What is the SMILES notation for (Z)-3-(3-acetamidoanilino)-2-cyano-N-cyclododecylprop-2-enamide?
The canonical SMILES for (Z)-3-(3-acetamidoanilino)-2-cyano-N-cyclododecylprop-2-enamide is CC(=O)Nc1cccc(N/C=C(/C#N)C(=O)NC2CCCCCCCCCCC2)c1.
What is the InChIKey of (Z)-3-(3-acetamidoanilino)-2-cyano-N-cyclododecylprop-2-enamide?
The InChIKey is QJZZLKGAIJISIM-ZZEZOPTASA-N. The full InChI is InChI=1S/C24H34N4O2/c1-19(29)27-23-15-11-14-22(16-23)26-18-20(17-25)24(30)28-21-12-9-7-5-3-2-4-6-8-10-13-21/h11,14-16,18,21,26H,2-10,12-13H2,1H3,(H,27,29)(H,28,30)/b20-18-.
What are the key properties of (Z)-3-(3-acetamidoanilino)-2-cyano-N-cyclododecylprop-2-enamide?
(Z)-3-(3-acetamidoanilino)-2-cyano-N-cyclododecylprop-2-enamide has a molecular weight of 410.56 g/mol, XLogP of 5.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-acetamidoanilino)-2-cyano-N-cyclododecylprop-2-enamide is sourced from PubChem (CID 108862713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).