1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(2-piperidin-1-ylethyl)guanidine

C17H36N4O — CID 111415597

IUPAC1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(2-piperidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CCN1CCCCC1)NCCOCCC(C)C
InChIInChI=1S/C17H36N4O/c1-4-18-17(20-10-15-22-14-8-16(2)3)19-9-13-21-11-6-5-7-12-21/h16H,4-15H2,1-3H3,(H2,18,19,20)
InChIKeyVXUBMKJFHKUXDI-UHFFFAOYSA-N
MW312.50 g/mol
LogP2.09
Rot. Bonds10

About 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(2-piperidin-1-ylethyl)guanidine

1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(2-piperidin-1-ylethyl)guanidine (PubChem CID 111415597) has the molecular formula C17H36N4O and a molecular weight of 312.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(2-piperidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(2-piperidin-1-ylethyl)guanidine
PubChem CID111415597
Molecular FormulaC17H36N4O
Molecular Weight312.50 g/mol
Exact Mass312.29
IUPAC Name1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(2-piperidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CCN1CCCCC1)NCCOCCC(C)C
InChIInChI=1S/C17H36N4O/c1-4-18-17(20-10-15-22-14-8-16(2)3)19-9-13-21-11-6-5-7-12-21/h16H,4-15H2,1-3H3,(H2,18,19,20)
InChIKeyVXUBMKJFHKUXDI-UHFFFAOYSA-N
XLogP2.09
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 52.09
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

2-[2-(azepan-1-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896855
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415446
1,3-diethyl-2-[2-(3-methylbutoxy)ethyl]guanidine
CID 110925969
1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 110976669
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111402186
2-[2-(azepan-1-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine
CID 111000765
1-ethyl-2-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 110977933
2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971673
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111971318
2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111970954
1-(2-ethoxyethyl)-3-ethyl-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111897085
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine
CID 111494992

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(2-piperidin-1-ylethyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(2-piperidin-1-ylethyl)guanidine (CID 111415597) is 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(2-piperidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(2-piperidin-1-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(2-piperidin-1-ylethyl)guanidine is CCN/C(=N\CCN1CCCCC1)NCCOCCC(C)C.
What is the InChIKey of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(2-piperidin-1-ylethyl)guanidine?
The InChIKey is VXUBMKJFHKUXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O/c1-4-18-17(20-10-15-22-14-8-16(2)3)19-9-13-21-11-6-5-7-12-21/h16H,4-15H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(2-piperidin-1-ylethyl)guanidine?
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(2-piperidin-1-ylethyl)guanidine has a molecular weight of 312.50 g/mol, XLogP of 2.09, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(2-piperidin-1-ylethyl)guanidine is sourced from PubChem (CID 111415597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).