1-(4-ethoxybutyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine

C17H29N3O2 — CID 109409736

IUPAC1-(4-ethoxybutyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
SMILESCCOCCCCN/C(=N\C)NCC(CO)c1ccccc1
InChIInChI=1S/C17H29N3O2/c1-3-22-12-8-7-11-19-17(18-2)20-13-16(14-21)15-9-5-4-6-10-15/h4-6,9-10,16,21H,3,7-8,11-14H2,1-2H3,(H2,18,19,20)
InChIKeyOJBNZNKVPXCOPG-UHFFFAOYSA-N
MW307.44 g/mol
LogP1.74
Rot. Bonds10

About 1-(4-ethoxybutyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine

1-(4-ethoxybutyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine (PubChem CID 109409736) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
PubChem CID109409736
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name1-(4-ethoxybutyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
SMILESCCOCCCCN/C(=N\C)NCC(CO)c1ccccc1
InChIInChI=1S/C17H29N3O2/c1-3-22-12-8-7-11-19-17(18-2)20-13-16(14-21)15-9-5-4-6-10-15/h4-6,9-10,16,21H,3,7-8,11-14H2,1-2H3,(H2,18,19,20)
InChIKeyOJBNZNKVPXCOPG-UHFFFAOYSA-N
XLogP1.74
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.74
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

1-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 109410123
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 109408775
1-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 109410122
1-[2-(diethylamino)-2-phenylethyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111010701
1-(3-fluoropropyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109407562
ethyl 4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 109408782
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 109408697
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 109410841
1-(2,3-diphenylpropyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 109389517
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 109410461
1-(2-ethylsulfonylethyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109407705
N-[3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 109409693

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
The IUPAC name of 1-(4-ethoxybutyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine (CID 109409736) is 1-(4-ethoxybutyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine.
What is the SMILES notation for 1-(4-ethoxybutyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
The canonical SMILES for 1-(4-ethoxybutyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine is CCOCCCCN/C(=N\C)NCC(CO)c1ccccc1.
What is the InChIKey of 1-(4-ethoxybutyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
The InChIKey is OJBNZNKVPXCOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-3-22-12-8-7-11-19-17(18-2)20-13-16(14-21)15-9-5-4-6-10-15/h4-6,9-10,16,21H,3,7-8,11-14H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(4-ethoxybutyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
1-(4-ethoxybutyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine has a molecular weight of 307.44 g/mol, XLogP of 1.74, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine is sourced from PubChem (CID 109409736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).