2-[[(Z)-2-cyano-3-(cyclododecylamino)-3-oxoprop-1-enyl]amino]benzamide

C23H32N4O2 — CID 108862742

IUPAC2-[[(Z)-2-cyano-3-(cyclododecylamino)-3-oxoprop-1-enyl]amino]benzamide
SMILESN#C/C(=C/Nc1ccccc1C(N)=O)C(=O)NC1CCCCCCCCCCC1
InChIInChI=1S/C23H32N4O2/c24-16-18(17-26-21-15-11-10-14-20(21)22(25)28)23(29)27-19-12-8-6-4-2-1-3-5-7-9-13-19/h10-11,14-15,17,19,26H,1-9,12-13H2,(H2,25,28)(H,27,29)/b18-17-
InChIKeyWJJRTAXBOYEFQG-ZCXUNETKSA-N
MW396.54 g/mol
LogP4.39
Rot. Bonds5

About 2-[[(Z)-2-cyano-3-(cyclododecylamino)-3-oxoprop-1-enyl]amino]benzamide

2-[[(Z)-2-cyano-3-(cyclododecylamino)-3-oxoprop-1-enyl]amino]benzamide (PubChem CID 108862742) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(cyclododecylamino)-3-oxoprop-1-enyl]amino]benzamide.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(cyclododecylamino)-3-oxoprop-1-enyl]amino]benzamide
PubChem CID108862742
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name2-[[(Z)-2-cyano-3-(cyclododecylamino)-3-oxoprop-1-enyl]amino]benzamide
SMILESN#C/C(=C/Nc1ccccc1C(N)=O)C(=O)NC1CCCCCCCCCCC1
InChIInChI=1S/C23H32N4O2/c24-16-18(17-26-21-15-11-10-14-20(21)22(25)28)23(29)27-19-12-8-6-4-2-1-3-5-7-9-13-19/h10-11,14-15,17,19,26H,1-9,12-13H2,(H2,25,28)(H,27,29)/b18-17-
InChIKeyWJJRTAXBOYEFQG-ZCXUNETKSA-N
XLogP4.39
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.39
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-(2-fluoroanilino)prop-2-enamide
CID 108862661
(Z)-2-cyano-N-cyclohexyl-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108831343
(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
2-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108824482
(Z)-2-cyano-N-cyclohexyl-3-(2,4-dichloroanilino)prop-2-enamide
CID 108831358
(Z)-2-cyano-N-cyclododecyl-3-(2-methoxy-5-methylanilino)prop-2-enamide
CID 108862625
(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-(benzhydrylamino)-2-cyano-N-cyclopentylprop-2-enamide
CID 108835462
(Z)-3-(benzylamino)-2-cyano-N-cyclopentylprop-2-enamide
CID 108835467

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(cyclododecylamino)-3-oxoprop-1-enyl]amino]benzamide?
The IUPAC name of 2-[[(Z)-2-cyano-3-(cyclododecylamino)-3-oxoprop-1-enyl]amino]benzamide (CID 108862742) is 2-[[(Z)-2-cyano-3-(cyclododecylamino)-3-oxoprop-1-enyl]amino]benzamide.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(cyclododecylamino)-3-oxoprop-1-enyl]amino]benzamide?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(cyclododecylamino)-3-oxoprop-1-enyl]amino]benzamide is N#C/C(=C/Nc1ccccc1C(N)=O)C(=O)NC1CCCCCCCCCCC1.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(cyclododecylamino)-3-oxoprop-1-enyl]amino]benzamide?
The InChIKey is WJJRTAXBOYEFQG-ZCXUNETKSA-N. The full InChI is InChI=1S/C23H32N4O2/c24-16-18(17-26-21-15-11-10-14-20(21)22(25)28)23(29)27-19-12-8-6-4-2-1-3-5-7-9-13-19/h10-11,14-15,17,19,26H,1-9,12-13H2,(H2,25,28)(H,27,29)/b18-17-.
What are the key properties of 2-[[(Z)-2-cyano-3-(cyclododecylamino)-3-oxoprop-1-enyl]amino]benzamide?
2-[[(Z)-2-cyano-3-(cyclododecylamino)-3-oxoprop-1-enyl]amino]benzamide has a molecular weight of 396.54 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-(cyclododecylamino)-3-oxoprop-1-enyl]amino]benzamide is sourced from PubChem (CID 108862742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).