N'-pentyl-4-[4-[4-(N'-pentylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide

C28H42N6 — CID 3013104

IUPACN'-pentyl-4-[4-[4-(N'-pentylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide
SMILESCCCCC/N=C(\N)c1ccc(N2CCN(c3ccc(/C(N)=N/CCCCC)cc3)CC2)cc1
InChIInChI=1S/C28H42N6/c1-3-5-7-17-31-27(29)23-9-13-25(14-10-23)33-19-21-34(22-20-33)26-15-11-24(12-16-26)28(30)32-18-8-6-4-2/h9-16H,3-8,17-22H2,1-2H3,(H2,29,31)(H2,30,32)
InChIKeyJJDUNDKQXPJHGM-UHFFFAOYSA-N
MW462.69 g/mol
LogP4.80
Rot. Bonds12

About N'-pentyl-4-[4-[4-(N'-pentylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide

N'-pentyl-4-[4-[4-(N'-pentylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide (PubChem CID 3013104) has the molecular formula C28H42N6 and a molecular weight of 462.69 g/mol. Its IUPAC name is N'-pentyl-4-[4-[4-(N'-pentylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-pentyl-4-[4-[4-(N'-pentylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide
PubChem CID3013104
Molecular FormulaC28H42N6
Molecular Weight462.69 g/mol
Exact Mass462.35
IUPAC NameN'-pentyl-4-[4-[4-(N'-pentylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide
SMILESCCCCC/N=C(\N)c1ccc(N2CCN(c3ccc(/C(N)=N/CCCCC)cc3)CC2)cc1
InChIInChI=1S/C28H42N6/c1-3-5-7-17-31-27(29)23-9-13-25(14-10-23)33-19-21-34(22-20-33)26-15-11-24(12-16-26)28(30)32-18-8-6-4-2/h9-16H,3-8,17-22H2,1-2H3,(H2,29,31)(H2,30,32)
InChIKeyJJDUNDKQXPJHGM-UHFFFAOYSA-N
XLogP4.80
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.69
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-pentyl-4-[4-[4-(N'-pentylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide?
The IUPAC name of N'-pentyl-4-[4-[4-(N'-pentylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide (CID 3013104) is N'-pentyl-4-[4-[4-(N'-pentylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide.
What is the SMILES notation for N'-pentyl-4-[4-[4-(N'-pentylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide?
The canonical SMILES for N'-pentyl-4-[4-[4-(N'-pentylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide is CCCCC/N=C(\N)c1ccc(N2CCN(c3ccc(/C(N)=N/CCCCC)cc3)CC2)cc1.
What is the InChIKey of N'-pentyl-4-[4-[4-(N'-pentylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide?
The InChIKey is JJDUNDKQXPJHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N6/c1-3-5-7-17-31-27(29)23-9-13-25(14-10-23)33-19-21-34(22-20-33)26-15-11-24(12-16-26)28(30)32-18-8-6-4-2/h9-16H,3-8,17-22H2,1-2H3,(H2,29,31)(H2,30,32).
What are the key properties of N'-pentyl-4-[4-[4-(N'-pentylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide?
N'-pentyl-4-[4-[4-(N'-pentylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide has a molecular weight of 462.69 g/mol, XLogP of 4.80, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-pentyl-4-[4-[4-(N'-pentylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 3013104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).