1-butyl-1,2-dimethyl-3-[3-(1-phenylethoxy)propyl]guanidine

C18H31N3O — CID 111160314

IUPAC1-butyl-1,2-dimethyl-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESCCCCN(C)/C(=N\C)NCCCOC(C)c1ccccc1
InChIInChI=1S/C18H31N3O/c1-5-6-14-21(4)18(19-3)20-13-10-15-22-16(2)17-11-8-7-9-12-17/h7-9,11-12,16H,5-6,10,13-15H2,1-4H3,(H,19,20)
InChIKeyXNMOJSUAWKGWTD-UHFFFAOYSA-N
MW305.47 g/mol
LogP3.46
Rot. Bonds9

About 1-butyl-1,2-dimethyl-3-[3-(1-phenylethoxy)propyl]guanidine

1-butyl-1,2-dimethyl-3-[3-(1-phenylethoxy)propyl]guanidine (PubChem CID 111160314) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is 1-butyl-1,2-dimethyl-3-[3-(1-phenylethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-butyl-1,2-dimethyl-3-[3-(1-phenylethoxy)propyl]guanidine
PubChem CID111160314
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Name1-butyl-1,2-dimethyl-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESCCCCN(C)/C(=N\C)NCCCOC(C)c1ccccc1
InChIInChI=1S/C18H31N3O/c1-5-6-14-21(4)18(19-3)20-13-10-15-22-16(2)17-11-8-7-9-12-17/h7-9,11-12,16H,5-6,10,13-15H2,1-4H3,(H,19,20)
InChIKeyXNMOJSUAWKGWTD-UHFFFAOYSA-N
XLogP3.46
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1,1,2-trimethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 75421270
1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111152101
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 109422828
1-[3-(diethylamino)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403007
2-methyl-1-(3-methylbutan-2-yl)-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111002571
1-ethyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403196
1-(3-methoxypropyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 110976301
3-[2-[benzyl(methyl)amino]ethyl]-1-butyl-1,2-dimethylguanidine
CID 111158859
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403144
3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide
CID 111157994
2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111840108
1-butyl-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111158096

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1,2-dimethyl-3-[3-(1-phenylethoxy)propyl]guanidine?
The IUPAC name of 1-butyl-1,2-dimethyl-3-[3-(1-phenylethoxy)propyl]guanidine (CID 111160314) is 1-butyl-1,2-dimethyl-3-[3-(1-phenylethoxy)propyl]guanidine.
What is the SMILES notation for 1-butyl-1,2-dimethyl-3-[3-(1-phenylethoxy)propyl]guanidine?
The canonical SMILES for 1-butyl-1,2-dimethyl-3-[3-(1-phenylethoxy)propyl]guanidine is CCCCN(C)/C(=N\C)NCCCOC(C)c1ccccc1.
What is the InChIKey of 1-butyl-1,2-dimethyl-3-[3-(1-phenylethoxy)propyl]guanidine?
The InChIKey is XNMOJSUAWKGWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O/c1-5-6-14-21(4)18(19-3)20-13-10-15-22-16(2)17-11-8-7-9-12-17/h7-9,11-12,16H,5-6,10,13-15H2,1-4H3,(H,19,20).
What are the key properties of 1-butyl-1,2-dimethyl-3-[3-(1-phenylethoxy)propyl]guanidine?
1-butyl-1,2-dimethyl-3-[3-(1-phenylethoxy)propyl]guanidine has a molecular weight of 305.47 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1,2-dimethyl-3-[3-(1-phenylethoxy)propyl]guanidine is sourced from PubChem (CID 111160314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).