1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine

C17H29N3O2 — CID 111149626

IUPAC1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
SMILESCCCCN/C(=N/Cc1ccc(OCC)c(OC)c1)NCC
InChIInChI=1S/C17H29N3O2/c1-5-8-11-19-17(18-6-2)20-13-14-9-10-15(22-7-3)16(12-14)21-4/h9-10,12H,5-8,11,13H2,1-4H3,(H2,18,19,20)
InChIKeyAVGVFEDJSIXLEV-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.95
Rot. Bonds9

About 1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine

1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine (PubChem CID 111149626) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
PubChem CID111149626
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
SMILESCCCCN/C(=N/Cc1ccc(OCC)c(OC)c1)NCC
InChIInChI=1S/C17H29N3O2/c1-5-8-11-19-17(18-6-2)20-13-14-9-10-15(22-7-3)16(12-14)21-4/h9-10,12H,5-8,11,13H2,1-4H3,(H2,18,19,20)
InChIKeyAVGVFEDJSIXLEV-UHFFFAOYSA-N
XLogP2.95
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.95
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

1-butyl-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111151812
1-(3-butoxypropyl)-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-ethylguanidine
CID 111783100
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111214280
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 75419731
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 111335902
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111201824
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-propylguanidine
CID 111228307
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904505
1-[3-(cyclopropylmethoxy)propyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111392810
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111178206
1-[2-[di(propan-2-yl)amino]ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111247952
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000326

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine?
The IUPAC name of 1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine (CID 111149626) is 1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine is CCCCN/C(=N/Cc1ccc(OCC)c(OC)c1)NCC.
What is the InChIKey of 1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine?
The InChIKey is AVGVFEDJSIXLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-5-8-11-19-17(18-6-2)20-13-14-9-10-15(22-7-3)16(12-14)21-4/h9-10,12H,5-8,11,13H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine?
1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine has a molecular weight of 307.44 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine is sourced from PubChem (CID 111149626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).