1-[2-(azepan-1-yl)ethyl]-2-hexylguanidine

C15H32N4 — CID 111057000

IUPAC1-[2-(azepan-1-yl)ethyl]-2-hexylguanidine
SMILESCCCCCC/N=C(\N)NCCN1CCCCCC1
InChIInChI=1S/C15H32N4/c1-2-3-4-7-10-17-15(16)18-11-14-19-12-8-5-6-9-13-19/h2-14H2,1H3,(H3,16,17,18)
InChIKeyXEWJMDDULGGBCW-UHFFFAOYSA-N
MW268.45 g/mol
LogP2.35
Rot. Bonds8

About 1-[2-(azepan-1-yl)ethyl]-2-hexylguanidine

1-[2-(azepan-1-yl)ethyl]-2-hexylguanidine (PubChem CID 111057000) has the molecular formula C15H32N4 and a molecular weight of 268.45 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)ethyl]-2-hexylguanidine.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)ethyl]-2-hexylguanidine
PubChem CID111057000
Molecular FormulaC15H32N4
Molecular Weight268.45 g/mol
Exact Mass268.26
IUPAC Name1-[2-(azepan-1-yl)ethyl]-2-hexylguanidine
SMILESCCCCCC/N=C(\N)NCCN1CCCCCC1
InChIInChI=1S/C15H32N4/c1-2-3-4-7-10-17-15(16)18-11-14-19-12-8-5-6-9-13-19/h2-14H2,1H3,(H3,16,17,18)
InChIKeyXEWJMDDULGGBCW-UHFFFAOYSA-N
XLogP2.35
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 52.35
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'}

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Related Compounds

1-butyl-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111809695
2-hexyl-1-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059756
1-butyl-2-(5-pyrrolidin-1-ylpentyl)guanidine
CID 22500452
2-butyl-1-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
CID 111056663
1-ethyl-2-(2-piperidin-1-ylethyl)guanidine
CID 62363121
1-[2-(azepan-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111057007
1-[4-[(N'-octylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111060520
1-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 62991555
N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]cyclopropanecarboxamide
CID 111030516
1-butan-2-yl-2-(5-piperidin-1-ylpentyl)guanidine
CID 111117681
1-butyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111030605
1-butyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111060231

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)ethyl]-2-hexylguanidine?
The IUPAC name of 1-[2-(azepan-1-yl)ethyl]-2-hexylguanidine (CID 111057000) is 1-[2-(azepan-1-yl)ethyl]-2-hexylguanidine.
What is the SMILES notation for 1-[2-(azepan-1-yl)ethyl]-2-hexylguanidine?
The canonical SMILES for 1-[2-(azepan-1-yl)ethyl]-2-hexylguanidine is CCCCCC/N=C(\N)NCCN1CCCCCC1.
What is the InChIKey of 1-[2-(azepan-1-yl)ethyl]-2-hexylguanidine?
The InChIKey is XEWJMDDULGGBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4/c1-2-3-4-7-10-17-15(16)18-11-14-19-12-8-5-6-9-13-19/h2-14H2,1H3,(H3,16,17,18).
What are the key properties of 1-[2-(azepan-1-yl)ethyl]-2-hexylguanidine?
1-[2-(azepan-1-yl)ethyl]-2-hexylguanidine has a molecular weight of 268.45 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)ethyl]-2-hexylguanidine is sourced from PubChem (CID 111057000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).