N'-(N'-octylcarbamimidoyl)-4-phenylpiperazine-1-carboximidamide;hydrochloride

C20H35ClN6 — CID 67218505

IUPACN'-(N'-octylcarbamimidoyl)-4-phenylpiperazine-1-carboximidamide;hydrochloride
SMILESCCCCCCCC/N=C(\N)N=C(N)N1CCN(c2ccccc2)CC1.Cl
InChIInChI=1S/C20H34N6.ClH/c1-2-3-4-5-6-10-13-23-19(21)24-20(22)26-16-14-25(15-17-26)18-11-8-7-9-12-18;/h7-9,11-12H,2-6,10,13-17H2,1H3,(H4,21,22,23,24);1H
InChIKeyZCAUOTBRPUEQGK-UHFFFAOYSA-N
MW395.00 g/mol
LogP3.22
Rot. Bonds8

About N'-(N'-octylcarbamimidoyl)-4-phenylpiperazine-1-carboximidamide;hydrochloride

N'-(N'-octylcarbamimidoyl)-4-phenylpiperazine-1-carboximidamide;hydrochloride (PubChem CID 67218505) has the molecular formula C20H35ClN6 and a molecular weight of 395.00 g/mol. Its IUPAC name is N'-(N'-octylcarbamimidoyl)-4-phenylpiperazine-1-carboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-(N'-octylcarbamimidoyl)-4-phenylpiperazine-1-carboximidamide;hydrochloride
PubChem CID67218505
Molecular FormulaC20H35ClN6
Molecular Weight395.00 g/mol
Exact Mass394.26
IUPAC NameN'-(N'-octylcarbamimidoyl)-4-phenylpiperazine-1-carboximidamide;hydrochloride
SMILESCCCCCCCC/N=C(\N)N=C(N)N1CCN(c2ccccc2)CC1.Cl
InChIInChI=1S/C20H34N6.ClH/c1-2-3-4-5-6-10-13-23-19(21)24-20(22)26-16-14-25(15-17-26)18-11-8-7-9-12-18;/h7-9,11-12H,2-6,10,13-17H2,1H3,(H4,21,22,23,24);1H
InChIKeyZCAUOTBRPUEQGK-UHFFFAOYSA-N
XLogP3.22
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.00
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

N-amino-N'-butyl-4-phenylpiperazine-1-carboximidamide
CID 116512916
N'-ethyl-4-phenylpiperazine-1-carboximidamide
CID 55064093
2-hexyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111092108
4-methyl-N'-[4-(4-phenylpiperazin-1-yl)butyl]piperidine-1-carboximidamide
CID 110921127
N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]-1,4-diazepan-1-yl]benzenecarboximidamide;dihydrochloride
CID 15954190
1-benzyl-1-methyl-2-(N'-nonylcarbamimidoyl)guanidine;dihydrochloride
CID 86657179
1-(diaminomethylidene)-2-heptylguanidine;hydrochloride
CID 71332603
N'-(3-butoxypropyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111025856
4-(2-chlorophenyl)-N'-propylpiperazine-1-carboximidamide
CID 62361052
4-(4-chlorophenyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 110911931
1-benzyl-1-ethyl-2-(N'-octylcarbamimidoyl)guanidine
CID 86657183
4-(4-fluorophenyl)-N'-(6-methylsulfanylhexyl)piperazine-1-carboximidamide;hydroiodide
CID 110032064

Frequently Asked Questions

What is the IUPAC name of N'-(N'-octylcarbamimidoyl)-4-phenylpiperazine-1-carboximidamide;hydrochloride?
The IUPAC name of N'-(N'-octylcarbamimidoyl)-4-phenylpiperazine-1-carboximidamide;hydrochloride (CID 67218505) is N'-(N'-octylcarbamimidoyl)-4-phenylpiperazine-1-carboximidamide;hydrochloride.
What is the SMILES notation for N'-(N'-octylcarbamimidoyl)-4-phenylpiperazine-1-carboximidamide;hydrochloride?
The canonical SMILES for N'-(N'-octylcarbamimidoyl)-4-phenylpiperazine-1-carboximidamide;hydrochloride is CCCCCCCC/N=C(\N)N=C(N)N1CCN(c2ccccc2)CC1.Cl.
What is the InChIKey of N'-(N'-octylcarbamimidoyl)-4-phenylpiperazine-1-carboximidamide;hydrochloride?
The InChIKey is ZCAUOTBRPUEQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6.ClH/c1-2-3-4-5-6-10-13-23-19(21)24-20(22)26-16-14-25(15-17-26)18-11-8-7-9-12-18;/h7-9,11-12H,2-6,10,13-17H2,1H3,(H4,21,22,23,24);1H.
What are the key properties of N'-(N'-octylcarbamimidoyl)-4-phenylpiperazine-1-carboximidamide;hydrochloride?
N'-(N'-octylcarbamimidoyl)-4-phenylpiperazine-1-carboximidamide;hydrochloride has a molecular weight of 395.00 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(N'-octylcarbamimidoyl)-4-phenylpiperazine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 67218505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).