(Z)-2-cyano-N-cyclododecyl-3-(2-fluoroanilino)prop-2-enamide

C22H30FN3O — CID 108862661

IUPAC(Z)-2-cyano-N-cyclododecyl-3-(2-fluoroanilino)prop-2-enamide
SMILESN#C/C(=C/Nc1ccccc1F)C(=O)NC1CCCCCCCCCCC1
InChIInChI=1S/C22H30FN3O/c23-20-14-10-11-15-21(20)25-17-18(16-24)22(27)26-19-12-8-6-4-2-1-3-5-7-9-13-19/h10-11,14-15,17,19,25H,1-9,12-13H2,(H,26,27)/b18-17-
InChIKeyPLMSNDBPRGCSPV-ZCXUNETKSA-N
MW371.50 g/mol
LogP5.43
Rot. Bonds4

About (Z)-2-cyano-N-cyclododecyl-3-(2-fluoroanilino)prop-2-enamide

(Z)-2-cyano-N-cyclododecyl-3-(2-fluoroanilino)prop-2-enamide (PubChem CID 108862661) has the molecular formula C22H30FN3O and a molecular weight of 371.50 g/mol. Its IUPAC name is (Z)-2-cyano-N-cyclododecyl-3-(2-fluoroanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-cyclododecyl-3-(2-fluoroanilino)prop-2-enamide
PubChem CID108862661
Molecular FormulaC22H30FN3O
Molecular Weight371.50 g/mol
Exact Mass371.24
IUPAC Name(Z)-2-cyano-N-cyclododecyl-3-(2-fluoroanilino)prop-2-enamide
SMILESN#C/C(=C/Nc1ccccc1F)C(=O)NC1CCCCCCCCCCC1
InChIInChI=1S/C22H30FN3O/c23-20-14-10-11-15-21(20)25-17-18(16-24)22(27)26-19-12-8-6-4-2-1-3-5-7-9-13-19/h10-11,14-15,17,19,25H,1-9,12-13H2,(H,26,27)/b18-17-
InChIKeyPLMSNDBPRGCSPV-ZCXUNETKSA-N
XLogP5.43
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.50
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-cyclohexyl-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108831343
2-[[(Z)-2-cyano-3-(cyclododecylamino)-3-oxoprop-1-enyl]amino]benzamide
CID 108862742
(Z)-2-cyano-N-cyclododecyl-3-[(2-fluorophenyl)methylamino]prop-2-enamide
CID 108862776
(Z)-2-cyano-N-cyclopentyl-3-(2-fluorophenyl)prop-2-enamide
CID 51322190
(Z)-2-cyano-N-cyclohexyl-3-(2,4-dichloroanilino)prop-2-enamide
CID 108831358
(Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-cyclopentylprop-2-enamide
CID 108835417
(Z)-2-cyano-N-cyclohexyl-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108831470
(Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-cyclododecylprop-2-enamide
CID 108862795
(Z)-2-cyano-N-cyclohexyl-3-(2,6-diethylanilino)prop-2-enamide
CID 108831412
(Z)-2-cyano-N-cyclopentyl-3-(4-hydroxyanilino)prop-2-enamide
CID 108835427
(Z)-2-cyano-N-cyclohexyl-3-(methylamino)prop-2-enamide
CID 108831518
(Z)-3-(benzylamino)-2-cyano-N-cyclopentylprop-2-enamide
CID 108835467

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-cyclododecyl-3-(2-fluoroanilino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-cyclododecyl-3-(2-fluoroanilino)prop-2-enamide (CID 108862661) is (Z)-2-cyano-N-cyclododecyl-3-(2-fluoroanilino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-cyclododecyl-3-(2-fluoroanilino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-cyclododecyl-3-(2-fluoroanilino)prop-2-enamide is N#C/C(=C/Nc1ccccc1F)C(=O)NC1CCCCCCCCCCC1.
What is the InChIKey of (Z)-2-cyano-N-cyclododecyl-3-(2-fluoroanilino)prop-2-enamide?
The InChIKey is PLMSNDBPRGCSPV-ZCXUNETKSA-N. The full InChI is InChI=1S/C22H30FN3O/c23-20-14-10-11-15-21(20)25-17-18(16-24)22(27)26-19-12-8-6-4-2-1-3-5-7-9-13-19/h10-11,14-15,17,19,25H,1-9,12-13H2,(H,26,27)/b18-17-.
What are the key properties of (Z)-2-cyano-N-cyclododecyl-3-(2-fluoroanilino)prop-2-enamide?
(Z)-2-cyano-N-cyclododecyl-3-(2-fluoroanilino)prop-2-enamide has a molecular weight of 371.50 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-cyclododecyl-3-(2-fluoroanilino)prop-2-enamide is sourced from PubChem (CID 108862661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).