2-[2-(azepan-1-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine

C16H34N4 — CID 111000765

IUPAC2-[2-(azepan-1-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine
SMILESCCN/C(=N\CCN1CCCCCC1)NC(C)C(C)C
InChIInChI=1S/C16H34N4/c1-5-17-16(19-15(4)14(2)3)18-10-13-20-11-8-6-7-9-12-20/h14-15H,5-13H2,1-4H3,(H2,17,18,19)
InChIKeyRSMJVMFLLKYGGZ-UHFFFAOYSA-N
MW282.48 g/mol
LogP2.46
Rot. Bonds6

About 2-[2-(azepan-1-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine

2-[2-(azepan-1-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine (PubChem CID 111000765) has the molecular formula C16H34N4 and a molecular weight of 282.48 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine
PubChem CID111000765
Molecular FormulaC16H34N4
Molecular Weight282.48 g/mol
Exact Mass282.28
IUPAC Name2-[2-(azepan-1-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine
SMILESCCN/C(=N\CCN1CCCCCC1)NC(C)C(C)C
InChIInChI=1S/C16H34N4/c1-5-17-16(19-15(4)14(2)3)18-10-13-20-11-8-6-7-9-12-20/h14-15H,5-13H2,1-4H3,(H2,17,18,19)
InChIKeyRSMJVMFLLKYGGZ-UHFFFAOYSA-N
XLogP2.46
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.48
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(3-methylbutan-2-yl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111000757
1-ethyl-3-(3-methylbutan-2-yl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111001500
1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111002635
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-propan-2-ylguanidine
CID 111127254
1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(5-methylhexan-2-yl)guanidine
CID 111204092
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(2-piperidin-1-ylethyl)guanidine
CID 111415597
1-ethyl-3-(1-methoxypropan-2-yl)-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111782949
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000762
2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide
CID 111149811
2-[2-(azepan-1-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896855
1-cyclohexyl-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110959024
3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-butan-2-ylpropanamide;hydroiodide
CID 111324711

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine?
The IUPAC name of 2-[2-(azepan-1-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine (CID 111000765) is 2-[2-(azepan-1-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine.
What is the SMILES notation for 2-[2-(azepan-1-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine?
The canonical SMILES for 2-[2-(azepan-1-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine is CCN/C(=N\CCN1CCCCCC1)NC(C)C(C)C.
What is the InChIKey of 2-[2-(azepan-1-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine?
The InChIKey is RSMJVMFLLKYGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4/c1-5-17-16(19-15(4)14(2)3)18-10-13-20-11-8-6-7-9-12-20/h14-15H,5-13H2,1-4H3,(H2,17,18,19).
What are the key properties of 2-[2-(azepan-1-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine?
2-[2-(azepan-1-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine has a molecular weight of 282.48 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine is sourced from PubChem (CID 111000765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).