4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;hydrochloride

C16H17ClN4 — CID 54601068

IUPAC4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(/C=C/c2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C16H16N4.ClH/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20;/h1-10H,(H3,17,18)(H3,19,20);1H/b2-1+;
InChIKeyGXRWPOFISPKCFY-TYYBGVCCSA-N
MW300.79 g/mol
LogP2.85
Rot. Bonds4

About 4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;hydrochloride

4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;hydrochloride (PubChem CID 54601068) has the molecular formula C16H17ClN4 and a molecular weight of 300.79 g/mol. Its IUPAC name is 4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;hydrochloride
PubChem CID54601068
Molecular FormulaC16H17ClN4
Molecular Weight300.79 g/mol
Exact Mass300.11
IUPAC Name4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(/C=C/c2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C16H16N4.ClH/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20;/h1-10H,(H3,17,18)(H3,19,20);1H/b2-1+;
InChIKeyGXRWPOFISPKCFY-TYYBGVCCSA-N
XLogP2.85
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;hydrochloride?
The IUPAC name of 4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;hydrochloride (CID 54601068) is 4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;hydrochloride?
The canonical SMILES for 4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(/C=C/c2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of 4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;hydrochloride?
The InChIKey is GXRWPOFISPKCFY-TYYBGVCCSA-N. The full InChI is InChI=1S/C16H16N4.ClH/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20;/h1-10H,(H3,17,18)(H3,19,20);1H/b2-1+;.
What are the key properties of 4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;hydrochloride?
4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;hydrochloride has a molecular weight of 300.79 g/mol, XLogP of 2.85, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 54601068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).