1-cyano-N'-[(1E,3Z)-5-(2,6-dimethylidenepiperazin-1-yl)-4-(2,2-dimethylpropylamino)penta-1,3-dienyl]-N-methylidenemethanimidamide

C19H28N6 — CID 142217327

IUPAC1-cyano-N'-[(1E,3Z)-5-(2,6-dimethylidenepiperazin-1-yl)-4-(2,2-dimethylpropylamino)penta-1,3-dienyl]-N-methylidenemethanimidamide
SMILESC=N/C(C#N)=N/C=C/C=C(/CN1C(=C)CNCC1=C)NCC(C)(C)C
InChIInChI=1S/C19H28N6/c1-15-11-22-12-16(2)25(15)13-17(24-14-19(3,4)5)8-7-9-23-18(10-20)21-6/h7-9,22,24H,1-2,6,11-14H2,3-5H3/b9-7+,17-8-,23-18+
InChIKeyLBRRMVQFQFLWMS-MOKHFBITSA-N
MW340.48 g/mol
LogP2.57
Rot. Bonds6

About 1-cyano-N'-[(1E,3Z)-5-(2,6-dimethylidenepiperazin-1-yl)-4-(2,2-dimethylpropylamino)penta-1,3-dienyl]-N-methylidenemethanimidamide

1-cyano-N'-[(1E,3Z)-5-(2,6-dimethylidenepiperazin-1-yl)-4-(2,2-dimethylpropylamino)penta-1,3-dienyl]-N-methylidenemethanimidamide (PubChem CID 142217327) has the molecular formula C19H28N6 and a molecular weight of 340.48 g/mol. Its IUPAC name is 1-cyano-N'-[(1E,3Z)-5-(2,6-dimethylidenepiperazin-1-yl)-4-(2,2-dimethylpropylamino)penta-1,3-dienyl]-N-methylidenemethanimidamide.

Molecular Properties

Compound Name1-cyano-N'-[(1E,3Z)-5-(2,6-dimethylidenepiperazin-1-yl)-4-(2,2-dimethylpropylamino)penta-1,3-dienyl]-N-methylidenemethanimidamide
PubChem CID142217327
Molecular FormulaC19H28N6
Molecular Weight340.48 g/mol
Exact Mass340.24
IUPAC Name1-cyano-N'-[(1E,3Z)-5-(2,6-dimethylidenepiperazin-1-yl)-4-(2,2-dimethylpropylamino)penta-1,3-dienyl]-N-methylidenemethanimidamide
SMILESC=N/C(C#N)=N/C=C/C=C(/CN1C(=C)CNCC1=C)NCC(C)(C)C
InChIInChI=1S/C19H28N6/c1-15-11-22-12-16(2)25(15)13-17(24-14-19(3,4)5)8-7-9-23-18(10-20)21-6/h7-9,22,24H,1-2,6,11-14H2,3-5H3/b9-7+,17-8-,23-18+
InChIKeyLBRRMVQFQFLWMS-MOKHFBITSA-N
XLogP2.57
TPSA75.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.48
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N'-[(1E,3Z)-5-(2,6-dimethylidenepiperazin-1-yl)-4-(2,2-dimethylpropylamino)penta-1,3-dienyl]-N-methylidenemethanimidamide?
The IUPAC name of 1-cyano-N'-[(1E,3Z)-5-(2,6-dimethylidenepiperazin-1-yl)-4-(2,2-dimethylpropylamino)penta-1,3-dienyl]-N-methylidenemethanimidamide (CID 142217327) is 1-cyano-N'-[(1E,3Z)-5-(2,6-dimethylidenepiperazin-1-yl)-4-(2,2-dimethylpropylamino)penta-1,3-dienyl]-N-methylidenemethanimidamide.
What is the SMILES notation for 1-cyano-N'-[(1E,3Z)-5-(2,6-dimethylidenepiperazin-1-yl)-4-(2,2-dimethylpropylamino)penta-1,3-dienyl]-N-methylidenemethanimidamide?
The canonical SMILES for 1-cyano-N'-[(1E,3Z)-5-(2,6-dimethylidenepiperazin-1-yl)-4-(2,2-dimethylpropylamino)penta-1,3-dienyl]-N-methylidenemethanimidamide is C=N/C(C#N)=N/C=C/C=C(/CN1C(=C)CNCC1=C)NCC(C)(C)C.
What is the InChIKey of 1-cyano-N'-[(1E,3Z)-5-(2,6-dimethylidenepiperazin-1-yl)-4-(2,2-dimethylpropylamino)penta-1,3-dienyl]-N-methylidenemethanimidamide?
The InChIKey is LBRRMVQFQFLWMS-MOKHFBITSA-N. The full InChI is InChI=1S/C19H28N6/c1-15-11-22-12-16(2)25(15)13-17(24-14-19(3,4)5)8-7-9-23-18(10-20)21-6/h7-9,22,24H,1-2,6,11-14H2,3-5H3/b9-7+,17-8-,23-18+.
What are the key properties of 1-cyano-N'-[(1E,3Z)-5-(2,6-dimethylidenepiperazin-1-yl)-4-(2,2-dimethylpropylamino)penta-1,3-dienyl]-N-methylidenemethanimidamide?
1-cyano-N'-[(1E,3Z)-5-(2,6-dimethylidenepiperazin-1-yl)-4-(2,2-dimethylpropylamino)penta-1,3-dienyl]-N-methylidenemethanimidamide has a molecular weight of 340.48 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N'-[(1E,3Z)-5-(2,6-dimethylidenepiperazin-1-yl)-4-(2,2-dimethylpropylamino)penta-1,3-dienyl]-N-methylidenemethanimidamide is sourced from PubChem (CID 142217327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).