1-[3-(azepan-1-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine

C15H32N4O — CID 111324730

IUPAC1-[3-(azepan-1-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine
SMILESCCOCCN/C(=N\C)NCCCN1CCCCCC1
InChIInChI=1S/C15H32N4O/c1-3-20-14-10-18-15(16-2)17-9-8-13-19-11-6-4-5-7-12-19/h3-14H2,1-2H3,(H2,16,17,18)
InChIKeyKVUWTRXLPDKRKV-UHFFFAOYSA-N
MW284.45 g/mol
LogP1.45
Rot. Bonds8

About 1-[3-(azepan-1-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine

1-[3-(azepan-1-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine (PubChem CID 111324730) has the molecular formula C15H32N4O and a molecular weight of 284.45 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine
PubChem CID111324730
Molecular FormulaC15H32N4O
Molecular Weight284.45 g/mol
Exact Mass284.26
IUPAC Name1-[3-(azepan-1-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine
SMILESCCOCCN/C(=N\C)NCCCN1CCCCCC1
InChIInChI=1S/C15H32N4O/c1-3-20-14-10-18-15(16-2)17-9-8-13-19-11-6-4-5-7-12-19/h3-14H2,1-2H3,(H2,16,17,18)
InChIKeyKVUWTRXLPDKRKV-UHFFFAOYSA-N
XLogP1.45
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 51.45
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'}

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Related Compounds

1-[2-(azepan-1-yl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111946168
2-methyl-1-pentyl-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111129806
1-(2-methoxyethyl)-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 110939988
1-(3-ethoxypropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111223353
1-(2-ethoxyethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111896591
tert-butyl 4-[3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 111896921
1-(3-ethoxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 111223356
1-(3-ethoxypropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111222136
1-[3-(azepan-1-yl)propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111325194
2-[2-(azepan-1-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896855
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111784975
1-(2-ethoxyethyl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222736

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine (CID 111324730) is 1-[3-(azepan-1-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine is CCOCCN/C(=N\C)NCCCN1CCCCCC1.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine?
The InChIKey is KVUWTRXLPDKRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O/c1-3-20-14-10-18-15(16-2)17-9-8-13-19-11-6-4-5-7-12-19/h3-14H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[3-(azepan-1-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine?
1-[3-(azepan-1-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine has a molecular weight of 284.45 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine is sourced from PubChem (CID 111324730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).