N-[(4E)-4-[(4-methylpiperazin-1-yl)methylidene]hexa-1,5-dien-3-ylidene]methanimidamide

C13H20N4 — CID 143058870

IUPACN-[(4E)-4-[(4-methylpiperazin-1-yl)methylidene]hexa-1,5-dien-3-ylidene]methanimidamide
SMILES[H]/N=C/N=C(\C=C)C(C=C)=CN1CCN(C)CC1
InChIInChI=1S/C13H20N4/c1-4-12(13(5-2)15-11-14)10-17-8-6-16(3)7-9-17/h4-5,10-11,14H,1-2,6-9H2,3H3/b12-10+,14-11+,15-13+
InChIKeyTUBIKWLERAKZFE-UCXAKWATSA-N
MW232.33 g/mol
LogP1.54
Rot. Bonds5

About N-[(4E)-4-[(4-methylpiperazin-1-yl)methylidene]hexa-1,5-dien-3-ylidene]methanimidamide

N-[(4E)-4-[(4-methylpiperazin-1-yl)methylidene]hexa-1,5-dien-3-ylidene]methanimidamide (PubChem CID 143058870) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is N-[(4E)-4-[(4-methylpiperazin-1-yl)methylidene]hexa-1,5-dien-3-ylidene]methanimidamide.

Molecular Properties

Compound NameN-[(4E)-4-[(4-methylpiperazin-1-yl)methylidene]hexa-1,5-dien-3-ylidene]methanimidamide
PubChem CID143058870
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC NameN-[(4E)-4-[(4-methylpiperazin-1-yl)methylidene]hexa-1,5-dien-3-ylidene]methanimidamide
SMILES[H]/N=C/N=C(\C=C)C(C=C)=CN1CCN(C)CC1
InChIInChI=1S/C13H20N4/c1-4-12(13(5-2)15-11-14)10-17-8-6-16(3)7-9-17/h4-5,10-11,14H,1-2,6-9H2,3H3/b12-10+,14-11+,15-13+
InChIKeyTUBIKWLERAKZFE-UCXAKWATSA-N
XLogP1.54
TPSA42.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[(4E)-4-[(4-methylpiperazin-1-yl)methylidene]hexa-1,5-dien-3-ylidene]methanimidamide?
The IUPAC name of N-[(4E)-4-[(4-methylpiperazin-1-yl)methylidene]hexa-1,5-dien-3-ylidene]methanimidamide (CID 143058870) is N-[(4E)-4-[(4-methylpiperazin-1-yl)methylidene]hexa-1,5-dien-3-ylidene]methanimidamide.
What is the SMILES notation for N-[(4E)-4-[(4-methylpiperazin-1-yl)methylidene]hexa-1,5-dien-3-ylidene]methanimidamide?
The canonical SMILES for N-[(4E)-4-[(4-methylpiperazin-1-yl)methylidene]hexa-1,5-dien-3-ylidene]methanimidamide is [H]/N=C/N=C(\C=C)C(C=C)=CN1CCN(C)CC1.
What is the InChIKey of N-[(4E)-4-[(4-methylpiperazin-1-yl)methylidene]hexa-1,5-dien-3-ylidene]methanimidamide?
The InChIKey is TUBIKWLERAKZFE-UCXAKWATSA-N. The full InChI is InChI=1S/C13H20N4/c1-4-12(13(5-2)15-11-14)10-17-8-6-16(3)7-9-17/h4-5,10-11,14H,1-2,6-9H2,3H3/b12-10+,14-11+,15-13+.
What are the key properties of N-[(4E)-4-[(4-methylpiperazin-1-yl)methylidene]hexa-1,5-dien-3-ylidene]methanimidamide?
N-[(4E)-4-[(4-methylpiperazin-1-yl)methylidene]hexa-1,5-dien-3-ylidene]methanimidamide has a molecular weight of 232.33 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4E)-4-[(4-methylpiperazin-1-yl)methylidene]hexa-1,5-dien-3-ylidene]methanimidamide is sourced from PubChem (CID 143058870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).