(1E)-N-anilino-2-cyclononyl-2-oxoethanimidoyl cyanide

C18H23N3O — CID 138502235

IUPAC(1E)-N-anilino-2-cyclononyl-2-oxoethanimidoyl cyanide
SMILESN#C/C(=N\Nc1ccccc1)C(=O)C1CCCCCCCC1
InChIInChI=1S/C18H23N3O/c19-14-17(21-20-16-12-8-5-9-13-16)18(22)15-10-6-3-1-2-4-7-11-15/h5,8-9,12-13,15,20H,1-4,6-7,10-11H2/b21-17+
InChIKeyOVBPPVOPLCXIIQ-HEHNFIMWSA-N
MW297.40 g/mol
LogP4.30
Rot. Bonds4

About (1E)-N-anilino-2-cyclononyl-2-oxoethanimidoyl cyanide

(1E)-N-anilino-2-cyclononyl-2-oxoethanimidoyl cyanide (PubChem CID 138502235) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is (1E)-N-anilino-2-cyclononyl-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-N-anilino-2-cyclononyl-2-oxoethanimidoyl cyanide
PubChem CID138502235
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name(1E)-N-anilino-2-cyclononyl-2-oxoethanimidoyl cyanide
SMILESN#C/C(=N\Nc1ccccc1)C(=O)C1CCCCCCCC1
InChIInChI=1S/C18H23N3O/c19-14-17(21-20-16-12-8-5-9-13-16)18(22)15-10-6-3-1-2-4-7-11-15/h5,8-9,12-13,15,20H,1-4,6-7,10-11H2/b21-17+
InChIKeyOVBPPVOPLCXIIQ-HEHNFIMWSA-N
XLogP4.30
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1E)-2-cyclopropyl-N-(4-fluoroanilino)-2-oxoethanimidoyl cyanide
CID 6369153
(1E)-N-(3-chloroanilino)-2-cyclopropyl-2-oxoethanimidoyl cyanide
CID 56693581
2-cyclopropyl-N-(3,4-dichloroanilino)-2-oxoethanimidoyl cyanide
CID 2818912
(1E)-2-cyclopropyl-N-(3,4-difluoroanilino)-2-oxoethanimidoyl cyanide
CID 53257745
(1E)-N-anilino-2-morpholin-4-yl-2-oxoethanimidoyl cyanide
CID 12526358
N-[cyano(phenyl)methyl]cycloheptanecarboxamide
CID 62586494
cyclohexyl(phenyl)methanone;molecular hydrogen
CID 143135360
(1E)-N-(4-chloroanilino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide
CID 177461949
N'-phenylcyclohexanecarbohydrazide
CID 544018
3-cyclohexyl-3-oxo-2-phenylpropanenitrile
CID 43156648
(1Z)-2-amino-N-[4-(cyclopropanecarbonylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172977730
(1Z)-2-amino-N-[3-(cyclopropanecarbonylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172976419

Frequently Asked Questions

What is the IUPAC name of (1E)-N-anilino-2-cyclononyl-2-oxoethanimidoyl cyanide?
The IUPAC name of (1E)-N-anilino-2-cyclononyl-2-oxoethanimidoyl cyanide (CID 138502235) is (1E)-N-anilino-2-cyclononyl-2-oxoethanimidoyl cyanide.
What is the SMILES notation for (1E)-N-anilino-2-cyclononyl-2-oxoethanimidoyl cyanide?
The canonical SMILES for (1E)-N-anilino-2-cyclononyl-2-oxoethanimidoyl cyanide is N#C/C(=N\Nc1ccccc1)C(=O)C1CCCCCCCC1.
What is the InChIKey of (1E)-N-anilino-2-cyclononyl-2-oxoethanimidoyl cyanide?
The InChIKey is OVBPPVOPLCXIIQ-HEHNFIMWSA-N. The full InChI is InChI=1S/C18H23N3O/c19-14-17(21-20-16-12-8-5-9-13-16)18(22)15-10-6-3-1-2-4-7-11-15/h5,8-9,12-13,15,20H,1-4,6-7,10-11H2/b21-17+.
What are the key properties of (1E)-N-anilino-2-cyclononyl-2-oxoethanimidoyl cyanide?
(1E)-N-anilino-2-cyclononyl-2-oxoethanimidoyl cyanide has a molecular weight of 297.40 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-anilino-2-cyclononyl-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 138502235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).