N'-hexyl-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide;hydrochloride

C23H33ClN4 — CID 57380868

IUPACN'-hexyl-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide;hydrochloride
SMILESCCCCCC/N=C(\N)c1ccc(N2CCN(c3ccccc3)CC2)cc1.Cl
InChIInChI=1S/C23H32N4.ClH/c1-2-3-4-8-15-25-23(24)20-11-13-22(14-12-20)27-18-16-26(17-19-27)21-9-6-5-7-10-21;/h5-7,9-14H,2-4,8,15-19H2,1H3,(H2,24,25);1H
InChIKeyBOTRQEUJEAYSEK-UHFFFAOYSA-N
MW401.00 g/mol
LogP4.72
Rot. Bonds8

About N'-hexyl-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide;hydrochloride

N'-hexyl-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide;hydrochloride (PubChem CID 57380868) has the molecular formula C23H33ClN4 and a molecular weight of 401.00 g/mol. Its IUPAC name is N'-hexyl-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-hexyl-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide;hydrochloride
PubChem CID57380868
Molecular FormulaC23H33ClN4
Molecular Weight401.00 g/mol
Exact Mass400.24
IUPAC NameN'-hexyl-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide;hydrochloride
SMILESCCCCCC/N=C(\N)c1ccc(N2CCN(c3ccccc3)CC2)cc1.Cl
InChIInChI=1S/C23H32N4.ClH/c1-2-3-4-8-15-25-23(24)20-11-13-22(14-12-20)27-18-16-26(17-19-27)21-9-6-5-7-10-21;/h5-7,9-14H,2-4,8,15-19H2,1H3,(H2,24,25);1H
InChIKeyBOTRQEUJEAYSEK-UHFFFAOYSA-N
XLogP4.72
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.00
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-hexyl-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide;hydrochloride?
The IUPAC name of N'-hexyl-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide;hydrochloride (CID 57380868) is N'-hexyl-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide;hydrochloride.
What is the SMILES notation for N'-hexyl-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide;hydrochloride?
The canonical SMILES for N'-hexyl-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide;hydrochloride is CCCCCC/N=C(\N)c1ccc(N2CCN(c3ccccc3)CC2)cc1.Cl.
What is the InChIKey of N'-hexyl-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide;hydrochloride?
The InChIKey is BOTRQEUJEAYSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4.ClH/c1-2-3-4-8-15-25-23(24)20-11-13-22(14-12-20)27-18-16-26(17-19-27)21-9-6-5-7-10-21;/h5-7,9-14H,2-4,8,15-19H2,1H3,(H2,24,25);1H.
What are the key properties of N'-hexyl-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide;hydrochloride?
N'-hexyl-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide;hydrochloride has a molecular weight of 401.00 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hexyl-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 57380868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).