1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine

C17H34N4O — CID 111838193

IUPAC1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine
SMILESCCN/C(=N\CC1(O)CCC1)NCCCN1CCCCCC1
InChIInChI=1S/C17H34N4O/c1-2-18-16(20-15-17(22)9-7-10-17)19-11-8-14-21-12-5-3-4-6-13-21/h22H,2-15H2,1H3,(H2,18,19,20)
InChIKeyHLSJMLRZMBPRDF-UHFFFAOYSA-N
MW310.49 g/mol
LogP1.72
Rot. Bonds7

About 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine

1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine (PubChem CID 111838193) has the molecular formula C17H34N4O and a molecular weight of 310.49 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine
PubChem CID111838193
Molecular FormulaC17H34N4O
Molecular Weight310.49 g/mol
Exact Mass310.27
IUPAC Name1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine
SMILESCCN/C(=N\CC1(O)CCC1)NCCCN1CCCCCC1
InChIInChI=1S/C17H34N4O/c1-2-18-16(20-15-17(22)9-7-10-17)19-11-8-14-21-12-5-3-4-6-13-21/h22H,2-15H2,1H3,(H2,18,19,20)
InChIKeyHLSJMLRZMBPRDF-UHFFFAOYSA-N
XLogP1.72
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 51.72
H-Bond Donors ≤ 53
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-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111324671
2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide
CID 111149811
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111325404
1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111986194
1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972461
1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-prop-2-ynylguanidine
CID 119156565
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
CID 111839912
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111324983
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111324775
1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477303
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111779292
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404749

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine (CID 111838193) is 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine is CCN/C(=N\CC1(O)CCC1)NCCCN1CCCCCC1.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine?
The InChIKey is HLSJMLRZMBPRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O/c1-2-18-16(20-15-17(22)9-7-10-17)19-11-8-14-21-12-5-3-4-6-13-21/h22H,2-15H2,1H3,(H2,18,19,20).
What are the key properties of 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine?
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine has a molecular weight of 310.49 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine is sourced from PubChem (CID 111838193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).