2-[(4-phenylpiperazin-1-yl)methyl]benzenecarboximidamide

C18H22N4 — CID 24705262

IUPAC2-[(4-phenylpiperazin-1-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H22N4/c19-18(20)17-9-5-4-6-15(17)14-21-10-12-22(13-11-21)16-7-2-1-3-8-16/h1-9H,10-14H2,(H3,19,20)
InChIKeyJKUREBZRPOOOKH-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.29
Rot. Bonds4

About 2-[(4-phenylpiperazin-1-yl)methyl]benzenecarboximidamide

2-[(4-phenylpiperazin-1-yl)methyl]benzenecarboximidamide (PubChem CID 24705262) has the molecular formula C18H22N4 and a molecular weight of 294.40 g/mol. Its IUPAC name is 2-[(4-phenylpiperazin-1-yl)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-[(4-phenylpiperazin-1-yl)methyl]benzenecarboximidamide
PubChem CID24705262
Molecular FormulaC18H22N4
Molecular Weight294.40 g/mol
Exact Mass294.18
IUPAC Name2-[(4-phenylpiperazin-1-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H22N4/c19-18(20)17-9-5-4-6-15(17)14-21-10-12-22(13-11-21)16-7-2-1-3-8-16/h1-9H,10-14H2,(H3,19,20)
InChIKeyJKUREBZRPOOOKH-UHFFFAOYSA-N
XLogP2.29
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzenecarboximidamide
CID 107404843
2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 43590347
2-[(3,5-dimethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24708467
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzenecarboximidamide
CID 59186614
1-[(2-chlorophenyl)methyl]-4-phenylpiperazine
CID 765042
2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 64599345
2-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide
CID 43592118
2-[(2-methylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 60974617
2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 39160418
1-cyclopropyl-1-methyl-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110030146
N'-hydroxy-2-(4-phenylpiperazin-1-yl)ethanimidamide
CID 57368864
2-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 107117747

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenylpiperazin-1-yl)methyl]benzenecarboximidamide?
The IUPAC name of 2-[(4-phenylpiperazin-1-yl)methyl]benzenecarboximidamide (CID 24705262) is 2-[(4-phenylpiperazin-1-yl)methyl]benzenecarboximidamide.
What is the SMILES notation for 2-[(4-phenylpiperazin-1-yl)methyl]benzenecarboximidamide?
The canonical SMILES for 2-[(4-phenylpiperazin-1-yl)methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccccc1CN1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[(4-phenylpiperazin-1-yl)methyl]benzenecarboximidamide?
The InChIKey is JKUREBZRPOOOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4/c19-18(20)17-9-5-4-6-15(17)14-21-10-12-22(13-11-21)16-7-2-1-3-8-16/h1-9H,10-14H2,(H3,19,20).
What are the key properties of 2-[(4-phenylpiperazin-1-yl)methyl]benzenecarboximidamide?
2-[(4-phenylpiperazin-1-yl)methyl]benzenecarboximidamide has a molecular weight of 294.40 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenylpiperazin-1-yl)methyl]benzenecarboximidamide is sourced from PubChem (CID 24705262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).