2-[2-(azepan-1-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine

C15H32N4O — CID 111896855

IUPAC2-[2-(azepan-1-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine
SMILESCCN/C(=N\CCN1CCCCCC1)NCCOCC
InChIInChI=1S/C15H32N4O/c1-3-16-15(18-10-14-20-4-2)17-9-13-19-11-7-5-6-8-12-19/h3-14H2,1-2H3,(H2,16,17,18)
InChIKeyWKRMFLDXYULTMJ-UHFFFAOYSA-N
MW284.45 g/mol
LogP1.45
Rot. Bonds8

About 2-[2-(azepan-1-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine

2-[2-(azepan-1-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine (PubChem CID 111896855) has the molecular formula C15H32N4O and a molecular weight of 284.45 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine
PubChem CID111896855
Molecular FormulaC15H32N4O
Molecular Weight284.45 g/mol
Exact Mass284.26
IUPAC Name2-[2-(azepan-1-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine
SMILESCCN/C(=N\CCN1CCCCCC1)NCCOCC
InChIInChI=1S/C15H32N4O/c1-3-16-15(18-10-14-20-4-2)17-9-13-19-11-7-5-6-8-12-19/h3-14H2,1-2H3,(H2,16,17,18)
InChIKeyWKRMFLDXYULTMJ-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-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415446
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(2-piperidin-1-ylethyl)guanidine
CID 111415597
1-(2-ethoxyethyl)-3-ethyl-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111897085
2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111894907
1-(2-ethoxyethyl)-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411151
1-[3-(azepan-1-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111324730
1-ethyl-3-(2-methoxyethyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 110939989
1-(2-ethoxyethyl)-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111224057
1-ethyl-3-(2-ethylsulfonylethyl)-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111417330
1-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415707
N,N-diethyl-3-[[N-ethyl-N'-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide
CID 111416899
2-(4-ethoxybutyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111945649

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine?
The IUPAC name of 2-[2-(azepan-1-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine (CID 111896855) is 2-[2-(azepan-1-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine.
What is the SMILES notation for 2-[2-(azepan-1-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine?
The canonical SMILES for 2-[2-(azepan-1-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine is CCN/C(=N\CCN1CCCCCC1)NCCOCC.
What is the InChIKey of 2-[2-(azepan-1-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine?
The InChIKey is WKRMFLDXYULTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O/c1-3-16-15(18-10-14-20-4-2)17-9-13-19-11-7-5-6-8-12-19/h3-14H2,1-2H3,(H2,16,17,18).
What are the key properties of 2-[2-(azepan-1-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine?
2-[2-(azepan-1-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine 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 2-[2-(azepan-1-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine is sourced from PubChem (CID 111896855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).