1-[3-(azepan-1-yl)propyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine

C21H36N4O2 — CID 111325016

IUPAC1-[3-(azepan-1-yl)propyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(O)c(OCC)c1)NCCCN1CCCCCC1
InChIInChI=1S/C21H36N4O2/c1-3-22-21(23-12-9-15-25-13-7-5-6-8-14-25)24-17-18-10-11-19(26)20(16-18)27-4-2/h10-11,16,26H,3-9,12-15,17H2,1-2H3,(H2,22,23,24)
InChIKeyAKHVPLIYLFXOTL-UHFFFAOYSA-N
MW376.55 g/mol
LogP3.11
Rot. Bonds9

About 1-[3-(azepan-1-yl)propyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine

1-[3-(azepan-1-yl)propyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine (PubChem CID 111325016) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine
PubChem CID111325016
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name1-[3-(azepan-1-yl)propyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(O)c(OCC)c1)NCCCN1CCCCCC1
InChIInChI=1S/C21H36N4O2/c1-3-22-21(23-12-9-15-25-13-7-5-6-8-14-25)24-17-18-10-11-19(26)20(16-18)27-4-2/h10-11,16,26H,3-9,12-15,17H2,1-2H3,(H2,22,23,24)
InChIKeyAKHVPLIYLFXOTL-UHFFFAOYSA-N
XLogP3.11
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387408
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111833648
2-ethoxy-4-[(3-piperidin-1-ylpropylamino)methyl]phenol
CID 28657313
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181682
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111784977
1-[1-(cyclohexylmethyl)piperidin-4-yl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine
CID 111993697
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111261821
1-[1-(cyclohexylmethyl)piperidin-4-yl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111993696
methyl 4-[[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111162280
2-ethoxy-4-(3-pyrrolidin-1-ylpropyl)phenol
CID 129295645
2-[(4-ethoxy-3-methylphenyl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111838636
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411432

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine (CID 111325016) is 1-[3-(azepan-1-yl)propyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc(O)c(OCC)c1)NCCCN1CCCCCC1.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine?
The InChIKey is AKHVPLIYLFXOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-3-22-21(23-12-9-15-25-13-7-5-6-8-14-25)24-17-18-10-11-19(26)20(16-18)27-4-2/h10-11,16,26H,3-9,12-15,17H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[3-(azepan-1-yl)propyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine?
1-[3-(azepan-1-yl)propyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine has a molecular weight of 376.55 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine is sourced from PubChem (CID 111325016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).