N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]-1,4-diazepan-1-yl]benzenecarboximidamide;dihydrochloride

C27H42Cl2N6 — CID 15954190

IUPACN'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]-1,4-diazepan-1-yl]benzenecarboximidamide;dihydrochloride
SMILESCCCC/N=C(\N)c1ccc(N2CCCN(c3ccc(/C(N)=N/CCCC)cc3)CC2)cc1.Cl.Cl
InChIInChI=1S/C27H40N6.2ClH/c1-3-5-16-30-26(28)22-8-12-24(13-9-22)32-18-7-19-33(21-20-32)25-14-10-23(11-15-25)27(29)31-17-6-4-2;;/h8-15H,3-7,16-21H2,1-2H3,(H2,28,30)(H2,29,31);2*1H
InChIKeyUWKOAFOVVUUWQV-UHFFFAOYSA-N
MW521.58 g/mol
LogP5.26
Rot. Bonds10

About N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]-1,4-diazepan-1-yl]benzenecarboximidamide;dihydrochloride

N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]-1,4-diazepan-1-yl]benzenecarboximidamide;dihydrochloride (PubChem CID 15954190) has the molecular formula C27H42Cl2N6 and a molecular weight of 521.58 g/mol. Its IUPAC name is N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]-1,4-diazepan-1-yl]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]-1,4-diazepan-1-yl]benzenecarboximidamide;dihydrochloride
PubChem CID15954190
Molecular FormulaC27H42Cl2N6
Molecular Weight521.58 g/mol
Exact Mass520.28
IUPAC NameN'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]-1,4-diazepan-1-yl]benzenecarboximidamide;dihydrochloride
SMILESCCCC/N=C(\N)c1ccc(N2CCCN(c3ccc(/C(N)=N/CCCC)cc3)CC2)cc1.Cl.Cl
InChIInChI=1S/C27H40N6.2ClH/c1-3-5-16-30-26(28)22-8-12-24(13-9-22)32-18-7-19-33(21-20-32)25-14-10-23(11-15-25)27(29)31-17-6-4-2;;/h8-15H,3-7,16-21H2,1-2H3,(H2,28,30)(H2,29,31);2*1H
InChIKeyUWKOAFOVVUUWQV-UHFFFAOYSA-N
XLogP5.26
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.58
LogP ≤ 55.26
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

N'-(3-hydroxypropyl)-4-[4-[4-[N'-(3-hydroxypropyl)carbamimidoyl]phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride
CID 45263705
4-(4-ethylpiperazin-1-yl)-N'-hydroxybenzenecarboximidamide;trihydrochloride
CID 139714848
N'-(N'-octylcarbamimidoyl)-4-phenylpiperazine-1-carboximidamide;hydrochloride
CID 67218505
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
N-amino-N'-butyl-4-phenylpiperazine-1-carboximidamide
CID 116512916
4-(4-pentyl-1,4-diazepan-1-yl)aniline
CID 28809134
N'-hydroxy-4-(4-propylpiperidin-1-yl)benzenecarboximidamide
CID 55050027
butyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 129101711
N'-(3-butoxypropyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111025856
pentyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 168747292
N'-hydroxy-4-(4-methylazepan-1-yl)benzenecarboximidamide
CID 77001998
4-[4-(4-fluorophenyl)piperazin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 24878688

Frequently Asked Questions

What is the IUPAC name of N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]-1,4-diazepan-1-yl]benzenecarboximidamide;dihydrochloride?
The IUPAC name of N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]-1,4-diazepan-1-yl]benzenecarboximidamide;dihydrochloride (CID 15954190) is N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]-1,4-diazepan-1-yl]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]-1,4-diazepan-1-yl]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]-1,4-diazepan-1-yl]benzenecarboximidamide;dihydrochloride is CCCC/N=C(\N)c1ccc(N2CCCN(c3ccc(/C(N)=N/CCCC)cc3)CC2)cc1.Cl.Cl.
What is the InChIKey of N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]-1,4-diazepan-1-yl]benzenecarboximidamide;dihydrochloride?
The InChIKey is UWKOAFOVVUUWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6.2ClH/c1-3-5-16-30-26(28)22-8-12-24(13-9-22)32-18-7-19-33(21-20-32)25-14-10-23(11-15-25)27(29)31-17-6-4-2;;/h8-15H,3-7,16-21H2,1-2H3,(H2,28,30)(H2,29,31);2*1H.
What are the key properties of N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]-1,4-diazepan-1-yl]benzenecarboximidamide;dihydrochloride?
N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]-1,4-diazepan-1-yl]benzenecarboximidamide;dihydrochloride has a molecular weight of 521.58 g/mol, XLogP of 5.26, 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]-1,4-diazepan-1-yl]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 15954190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).