1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine

C13H21N3O — CID 111227549

IUPAC1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine
SMILESCCCN/C(=N/Cc1cccc(O)c1)NCC
InChIInChI=1S/C13H21N3O/c1-3-8-15-13(14-4-2)16-10-11-6-5-7-12(17)9-11/h5-7,9,17H,3-4,8,10H2,1-2H3,(H2,14,15,16)
InChIKeyILPGOTXHRCXFMW-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.86
Rot. Bonds5

About 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine

1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine (PubChem CID 111227549) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine
PubChem CID111227549
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine
SMILESCCCN/C(=N/Cc1cccc(O)c1)NCC
InChIInChI=1S/C13H21N3O/c1-3-8-15-13(14-4-2)16-10-11-6-5-7-12(17)9-11/h5-7,9,17H,3-4,8,10H2,1-2H3,(H2,14,15,16)
InChIKeyILPGOTXHRCXFMW-UHFFFAOYSA-N
XLogP1.86
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111227548
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-pentylguanidine;hydroiodide
CID 111128620
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylbutyl)guanidine
CID 110979475
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-propylguanidine
CID 111225399
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-propylguanidine
CID 111225671
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416289
1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-propylguanidine
CID 111227213
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111226385
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111130923
1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine
CID 111227205
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111986030
1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111258739

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine?
The IUPAC name of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine (CID 111227549) is 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine.
What is the SMILES notation for 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine?
The canonical SMILES for 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine is CCCN/C(=N/Cc1cccc(O)c1)NCC.
What is the InChIKey of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine?
The InChIKey is ILPGOTXHRCXFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-3-8-15-13(14-4-2)16-10-11-6-5-7-12(17)9-11/h5-7,9,17H,3-4,8,10H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine?
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine has a molecular weight of 235.33 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine is sourced from PubChem (CID 111227549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).