(Z,2Z)-2-[amino(anilino)methylidene]-5-anilino-3,4-dimethylhex-3-enenitrile

C21H24N4 — CID 163813806

IUPAC(Z,2Z)-2-[amino(anilino)methylidene]-5-anilino-3,4-dimethylhex-3-enenitrile
SMILESCC(/C(C#N)=C(\N)Nc1ccccc1)=C(\C)C(C)Nc1ccccc1
InChIInChI=1S/C21H24N4/c1-15(17(3)24-18-10-6-4-7-11-18)16(2)20(14-22)21(23)25-19-12-8-5-9-13-19/h4-13,17,24-25H,23H2,1-3H3/b16-15-,21-20+
InChIKeyNPOMWJSDCGWFDR-SHRYNFLWSA-N
MW332.45 g/mol
LogP4.63
Rot. Bonds6

About (Z,2Z)-2-[amino(anilino)methylidene]-5-anilino-3,4-dimethylhex-3-enenitrile

(Z,2Z)-2-[amino(anilino)methylidene]-5-anilino-3,4-dimethylhex-3-enenitrile (PubChem CID 163813806) has the molecular formula C21H24N4 and a molecular weight of 332.45 g/mol. Its IUPAC name is (Z,2Z)-2-[amino(anilino)methylidene]-5-anilino-3,4-dimethylhex-3-enenitrile.

Molecular Properties

Compound Name(Z,2Z)-2-[amino(anilino)methylidene]-5-anilino-3,4-dimethylhex-3-enenitrile
PubChem CID163813806
Molecular FormulaC21H24N4
Molecular Weight332.45 g/mol
Exact Mass332.20
IUPAC Name(Z,2Z)-2-[amino(anilino)methylidene]-5-anilino-3,4-dimethylhex-3-enenitrile
SMILESCC(/C(C#N)=C(\N)Nc1ccccc1)=C(\C)C(C)Nc1ccccc1
InChIInChI=1S/C21H24N4/c1-15(17(3)24-18-10-6-4-7-11-18)16(2)20(14-22)21(23)25-19-12-8-5-9-13-19/h4-13,17,24-25H,23H2,1-3H3/b16-15-,21-20+
InChIKeyNPOMWJSDCGWFDR-SHRYNFLWSA-N
XLogP4.63
TPSA73.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1,4-Benzenediamine, N1-(1-methylpropyl)-N4-phenyl-
CID 102490
N,2-Diphenylglycinonitrile
CID 345685
3-(Cyclohexylamino)benzonitrile
CID 16108886
5-Amino-2-isopropyl-1-phenyl-2,3(1H)-dihydro-pyrrole-3,3,4-tricarbonitrile
CID 616554
5-Amino-1,2-diphenyl-1,2-dihydro-3H-pyrrole-3,3,4-tricarbonitrile
CID 387726
(Z)-3-[4-(cyclohexylamino)phenyl]-2-phenylprop-2-enenitrile
CID 57342536
3-Methyl-2-(phenylamino)butanenitrile
CID 3614339
2-(Phenylamino)propanenitrile
CID 15576825
4-[2-(4-Cyanoanilino)ethylamino]benzonitrile
CID 12698255
N1,N4-diphenylbutane-1,4-diamine
CID 13011971
N,N'-Diphenylmethylenediamine
CID 136430
4-N-propan-2-yl-1-N-[4-(propan-2-ylamino)phenyl]benzene-1,4-diamine
CID 351394

Frequently Asked Questions

What is the IUPAC name of (Z,2Z)-2-[amino(anilino)methylidene]-5-anilino-3,4-dimethylhex-3-enenitrile?
The IUPAC name of (Z,2Z)-2-[amino(anilino)methylidene]-5-anilino-3,4-dimethylhex-3-enenitrile (CID 163813806) is (Z,2Z)-2-[amino(anilino)methylidene]-5-anilino-3,4-dimethylhex-3-enenitrile.
What is the SMILES notation for (Z,2Z)-2-[amino(anilino)methylidene]-5-anilino-3,4-dimethylhex-3-enenitrile?
The canonical SMILES for (Z,2Z)-2-[amino(anilino)methylidene]-5-anilino-3,4-dimethylhex-3-enenitrile is CC(/C(C#N)=C(\N)Nc1ccccc1)=C(\C)C(C)Nc1ccccc1.
What is the InChIKey of (Z,2Z)-2-[amino(anilino)methylidene]-5-anilino-3,4-dimethylhex-3-enenitrile?
The InChIKey is NPOMWJSDCGWFDR-SHRYNFLWSA-N. The full InChI is InChI=1S/C21H24N4/c1-15(17(3)24-18-10-6-4-7-11-18)16(2)20(14-22)21(23)25-19-12-8-5-9-13-19/h4-13,17,24-25H,23H2,1-3H3/b16-15-,21-20+.
What are the key properties of (Z,2Z)-2-[amino(anilino)methylidene]-5-anilino-3,4-dimethylhex-3-enenitrile?
(Z,2Z)-2-[amino(anilino)methylidene]-5-anilino-3,4-dimethylhex-3-enenitrile has a molecular weight of 332.45 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2Z)-2-[amino(anilino)methylidene]-5-anilino-3,4-dimethylhex-3-enenitrile is sourced from PubChem (CID 163813806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).