2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide

C21H45IN6 — CID 111324775

IUPAC2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCCCC1)NCCCCN1CCN(C)CC1.I
InChIInChI=1S/C21H44N6.HI/c1-3-22-21(24-12-10-16-26-13-7-4-5-8-14-26)23-11-6-9-15-27-19-17-25(2)18-20-27;/h3-20H2,1-2H3,(H2,22,23,24);1H
InChIKeyJLEVYKZMTMSJPQ-UHFFFAOYSA-N
MW508.54 g/mol
LogP2.45
Rot. Bonds10

About 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide

2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111324775) has the molecular formula C21H45IN6 and a molecular weight of 508.54 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
PubChem CID111324775
Molecular FormulaC21H45IN6
Molecular Weight508.54 g/mol
Exact Mass508.28
IUPAC Name2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCCCC1)NCCCCN1CCN(C)CC1.I
InChIInChI=1S/C21H44N6.HI/c1-3-22-21(24-12-10-16-26-13-7-4-5-8-14-26)23-11-6-9-15-27-19-17-25(2)18-20-27;/h3-20H2,1-2H3,(H2,22,23,24);1H
InChIKeyJLEVYKZMTMSJPQ-UHFFFAOYSA-N
XLogP2.45
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.54
LogP ≤ 52.45
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentylguanidine;hydroiodide
CID 111129108
2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide
CID 111149811
1-ethyl-2-hexyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111161746
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111516056
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111324983
methyl 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]propanoate
CID 111325366
2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111692843
1-ethyl-2-(3-methoxypropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 110974029
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111325143
1-tert-butyl-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 110965667
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188192
1-ethyl-3-(2-methoxyethyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 110939989

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (CID 111324775) is 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCCCCC1)NCCCCN1CCN(C)CC1.I.
What is the InChIKey of 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is JLEVYKZMTMSJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N6.HI/c1-3-22-21(24-12-10-16-26-13-7-4-5-8-14-26)23-11-6-9-15-27-19-17-25(2)18-20-27;/h3-20H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 508.54 g/mol, XLogP of 2.45, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111324775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).