1-(3-anilinopropyl)-3-(4-ethoxybutyl)-2-methylguanidine

C17H30N4O — CID 111945989

IUPAC1-(3-anilinopropyl)-3-(4-ethoxybutyl)-2-methylguanidine
SMILESCCOCCCCN/C(=N\C)NCCCNc1ccccc1
InChIInChI=1S/C17H30N4O/c1-3-22-15-8-7-12-20-17(18-2)21-14-9-13-19-16-10-5-4-6-11-16/h4-6,10-11,19H,3,7-9,12-15H2,1-2H3,(H2,18,20,21)
InChIKeyADKJEJBYNGQXMV-UHFFFAOYSA-N
MW306.45 g/mol
LogP2.47
Rot. Bonds11

About 1-(3-anilinopropyl)-3-(4-ethoxybutyl)-2-methylguanidine

1-(3-anilinopropyl)-3-(4-ethoxybutyl)-2-methylguanidine (PubChem CID 111945989) has the molecular formula C17H30N4O and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-(3-anilinopropyl)-3-(4-ethoxybutyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(3-anilinopropyl)-3-(4-ethoxybutyl)-2-methylguanidine
PubChem CID111945989
Molecular FormulaC17H30N4O
Molecular Weight306.45 g/mol
Exact Mass306.24
IUPAC Name1-(3-anilinopropyl)-3-(4-ethoxybutyl)-2-methylguanidine
SMILESCCOCCCCN/C(=N\C)NCCCNc1ccccc1
InChIInChI=1S/C17H30N4O/c1-3-22-15-8-7-12-20-17(18-2)21-14-9-13-19-16-10-5-4-6-11-16/h4-6,10-11,19H,3,7-9,12-15H2,1-2H3,(H2,18,20,21)
InChIKeyADKJEJBYNGQXMV-UHFFFAOYSA-N
XLogP2.47
TPSA57.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.47
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

N-(12-ethoxydodecyl)aniline
CID 54545171
1-(3-anilinopropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400637
1-(4-ethoxybutyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222873
1-(4-ethoxybutyl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111946076
1-(4-ethoxybutyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111945806
1-[2-(diethylamino)-2-phenylethyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111010701
1-(4-ethoxybutyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409736
1-(3-anilinopropyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111881782
1-butyl-3-(4-ethoxybutyl)-2-methylguanidine
CID 111151482
1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895134
1-(3-ethoxypropyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111223099
1-[3-[benzyl(methyl)amino]propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111944914

Frequently Asked Questions

What is the IUPAC name of 1-(3-anilinopropyl)-3-(4-ethoxybutyl)-2-methylguanidine?
The IUPAC name of 1-(3-anilinopropyl)-3-(4-ethoxybutyl)-2-methylguanidine (CID 111945989) is 1-(3-anilinopropyl)-3-(4-ethoxybutyl)-2-methylguanidine.
What is the SMILES notation for 1-(3-anilinopropyl)-3-(4-ethoxybutyl)-2-methylguanidine?
The canonical SMILES for 1-(3-anilinopropyl)-3-(4-ethoxybutyl)-2-methylguanidine is CCOCCCCN/C(=N\C)NCCCNc1ccccc1.
What is the InChIKey of 1-(3-anilinopropyl)-3-(4-ethoxybutyl)-2-methylguanidine?
The InChIKey is ADKJEJBYNGQXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O/c1-3-22-15-8-7-12-20-17(18-2)21-14-9-13-19-16-10-5-4-6-11-16/h4-6,10-11,19H,3,7-9,12-15H2,1-2H3,(H2,18,20,21).
What are the key properties of 1-(3-anilinopropyl)-3-(4-ethoxybutyl)-2-methylguanidine?
1-(3-anilinopropyl)-3-(4-ethoxybutyl)-2-methylguanidine has a molecular weight of 306.45 g/mol, XLogP of 2.47, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-anilinopropyl)-3-(4-ethoxybutyl)-2-methylguanidine is sourced from PubChem (CID 111945989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).