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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Related Compounds

11-(4-Methyl-1-piperazinyl)-5H-dibenzo(b,e)(1,4)diazepine
CID 16103
Benzenamine, 4,4'-carbonimidoylbis(N,N-diethyl-, hydrochloride (1:1)
CID 80679
1-phenyl-4-[[(5S)-2-phenyl-4,5-dihydro-1H-imidazol-5-yl]methyl]piperazine;hydrochloride
CID 10247719
N-(4-((4-(Diethylamino)phenyl)phenylmethylene)-2,5-cyclohexadien-1-ylidene)-N-ethylethanaminium
CID 12450
Sdz 62-434
CID 130786
4-[5-(4-Carbamimidoylanilino)pentylamino]benzenecarboximidamide;hydrochloride
CID 44573482
N,N'-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]pentane-1,5-diamine;dihydrochloride
CID 90664399
1,2-Di(4-amidinophenylamino)ethane
CID 456157
4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]benzenecarboximidamide
CID 480183
4-[4-(4-Carbamimidoylphenyl)-1,4-diazepan-1-yl]benzamidine
CID 480185
1,4-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,4-diazepane
CID 480186
Benzenamine, N,N-dimethyl-4-[[(4-methylphenyl)imino]methyl]-
CID 915196

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).