N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide

C26H38N6 — CID 3013108

IUPACN'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide
SMILESCCCC/N=C(\N)c1ccc(N2CCN(c3ccc(/C(N)=N/CCCC)cc3)CC2)cc1
InChIInChI=1S/C26H38N6/c1-3-5-15-29-25(27)21-7-11-23(12-8-21)31-17-19-32(20-18-31)24-13-9-22(10-14-24)26(28)30-16-6-4-2/h7-14H,3-6,15-20H2,1-2H3,(H2,27,29)(H2,28,30)
InChIKeyMUJHQBQAGZJGTP-UHFFFAOYSA-N
MW434.63 g/mol
LogP4.02
Rot. Bonds10

About N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide

N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide (PubChem CID 3013108) has the molecular formula C26H38N6 and a molecular weight of 434.63 g/mol. Its IUPAC name is N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide
PubChem CID3013108
Molecular FormulaC26H38N6
Molecular Weight434.63 g/mol
Exact Mass434.32
IUPAC NameN'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide
SMILESCCCC/N=C(\N)c1ccc(N2CCN(c3ccc(/C(N)=N/CCCC)cc3)CC2)cc1
InChIInChI=1S/C26H38N6/c1-3-5-15-29-25(27)21-7-11-23(12-8-21)31-17-19-32(20-18-31)24-13-9-22(10-14-24)26(28)30-16-6-4-2/h7-14H,3-6,15-20H2,1-2H3,(H2,27,29)(H2,28,30)
InChIKeyMUJHQBQAGZJGTP-UHFFFAOYSA-N
XLogP4.02
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 54.02
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'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide?
The IUPAC name of N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide (CID 3013108) is N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide.
What is the SMILES notation for N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide?
The canonical SMILES for N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide is CCCC/N=C(\N)c1ccc(N2CCN(c3ccc(/C(N)=N/CCCC)cc3)CC2)cc1.
What is the InChIKey of N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide?
The InChIKey is MUJHQBQAGZJGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6/c1-3-5-15-29-25(27)21-7-11-23(12-8-21)31-17-19-32(20-18-31)24-13-9-22(10-14-24)26(28)30-16-6-4-2/h7-14H,3-6,15-20H2,1-2H3,(H2,27,29)(H2,28,30).
What are the key properties of N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide?
N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide has a molecular weight of 434.63 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 3013108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).