2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide

C16H35IN4 — CID 111149811

IUPAC2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide
SMILESCCCCN/C(=N/CCCN1CCCCCC1)NCC.I
InChIInChI=1S/C16H34N4.HI/c1-3-5-11-18-16(17-4-2)19-12-10-15-20-13-8-6-7-9-14-20;/h3-15H2,1-2H3,(H2,17,18,19);1H
InChIKeyVHNOOJDEUPFWES-UHFFFAOYSA-N
MW410.39 g/mol
LogP3.23
Rot. Bonds8

About 2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide

2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide (PubChem CID 111149811) has the molecular formula C16H35IN4 and a molecular weight of 410.39 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide
PubChem CID111149811
Molecular FormulaC16H35IN4
Molecular Weight410.39 g/mol
Exact Mass410.19
IUPAC Name2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide
SMILESCCCCN/C(=N/CCCN1CCCCCC1)NCC.I
InChIInChI=1S/C16H34N4.HI/c1-3-5-11-18-16(17-4-2)19-12-10-15-20-13-8-6-7-9-14-20;/h3-15H2,1-2H3,(H2,17,18,19);1H
InChIKeyVHNOOJDEUPFWES-UHFFFAOYSA-N
XLogP3.23
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

Analyze 2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111324775
1-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentylguanidine;hydroiodide
CID 111129108
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188192
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111325143
1-butyl-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111151127
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111324983
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111516056
3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-butan-2-ylpropanamide;hydroiodide
CID 111324711
methyl 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]propanoate
CID 111325366
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111784978
1-ethyl-3-(2-methoxyethyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 110939989
1-ethyl-2-hexyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111161746

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide (CID 111149811) is 2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide is CCCCN/C(=N/CCCN1CCCCCC1)NCC.I.
What is the InChIKey of 2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide?
The InChIKey is VHNOOJDEUPFWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4.HI/c1-3-5-11-18-16(17-4-2)19-12-10-15-20-13-8-6-7-9-14-20;/h3-15H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide?
2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide has a molecular weight of 410.39 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111149811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).