1-ethyl-2-(2-ethylbutyl)-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide

C18H40IN5 — CID 111891726

IUPAC1-ethyl-2-(2-ethylbutyl)-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)CC)NCCCN1CCCN(C)CC1.I
InChIInChI=1S/C18H39N5.HI/c1-5-17(6-2)16-21-18(19-7-3)20-10-8-12-23-13-9-11-22(4)14-15-23;/h17H,5-16H2,1-4H3,(H2,19,20,21);1H
InChIKeyHKKJGOUIONVMOE-UHFFFAOYSA-N
MW453.46 g/mol
LogP2.62
Rot. Bonds9

About 1-ethyl-2-(2-ethylbutyl)-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide

1-ethyl-2-(2-ethylbutyl)-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111891726) has the molecular formula C18H40IN5 and a molecular weight of 453.46 g/mol. Its IUPAC name is 1-ethyl-2-(2-ethylbutyl)-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-ethylbutyl)-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
PubChem CID111891726
Molecular FormulaC18H40IN5
Molecular Weight453.46 g/mol
Exact Mass453.23
IUPAC Name1-ethyl-2-(2-ethylbutyl)-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)CC)NCCCN1CCCN(C)CC1.I
InChIInChI=1S/C18H39N5.HI/c1-5-17(6-2)16-21-18(19-7-3)20-10-8-12-23-13-9-11-22(4)14-15-23;/h17H,5-16H2,1-4H3,(H2,19,20,21);1H
InChIKeyHKKJGOUIONVMOE-UHFFFAOYSA-N
XLogP2.62
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylpropyl)guanidine
CID 111179126
1-ethyl-2-(2-ethylbutyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111890994
1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931992
1-ethyl-2-(2-ethylbutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111891564
1-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentylguanidine;hydroiodide
CID 111129108
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111702553
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111324775
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111233106
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-ethylbutyl)guanidine
CID 111890795
1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315525
1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360982
1-butan-2-yl-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 110944473

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-ethylbutyl)-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-ethylbutyl)-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide (CID 111891726) is 1-ethyl-2-(2-ethylbutyl)-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-ethylbutyl)-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-ethylbutyl)-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(CC)CC)NCCCN1CCCN(C)CC1.I.
What is the InChIKey of 1-ethyl-2-(2-ethylbutyl)-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is HKKJGOUIONVMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N5.HI/c1-5-17(6-2)16-21-18(19-7-3)20-10-8-12-23-13-9-11-22(4)14-15-23;/h17H,5-16H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-(2-ethylbutyl)-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-2-(2-ethylbutyl)-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 453.46 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-ethylbutyl)-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111891726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).