1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine

C18H31N3O — CID 111622366

IUPAC1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
SMILESCCOCCCCN/C(=N\C)NCC(C)c1ccc(C)cc1
InChIInChI=1S/C18H31N3O/c1-5-22-13-7-6-12-20-18(19-4)21-14-16(3)17-10-8-15(2)9-11-17/h8-11,16H,5-7,12-14H2,1-4H3,(H2,19,20,21)
InChIKeyUOCWLDCKBIHPNO-UHFFFAOYSA-N
MW305.47 g/mol
LogP3.08
Rot. Bonds9

About 1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine

1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine (PubChem CID 111622366) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
PubChem CID111622366
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Name1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
SMILESCCOCCCCN/C(=N\C)NCC(C)c1ccc(C)cc1
InChIInChI=1S/C18H31N3O/c1-5-22-13-7-6-12-20-18(19-4)21-14-16(3)17-10-8-15(2)9-11-17/h8-11,16H,5-7,12-14H2,1-4H3,(H2,19,20,21)
InChIKeyUOCWLDCKBIHPNO-UHFFFAOYSA-N
XLogP3.08
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 53.08
H-Bond Donors ≤ 52
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-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111944556
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
CID 111622456
2-methyl-1-[2-(4-methylphenyl)propyl]-3-propylguanidine
CID 111622010
1-[4-(diethylamino)butyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
CID 111621918
1-[2-(2,6-dichlorophenyl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111944521
1-[3-(dimethylamino)propyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
CID 111622460
1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276879
2-methyl-1-(4-phenylmethoxybutyl)-3-(2-phenylpropyl)guanidine
CID 111342493
1-(3-ethoxypropyl)-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 111223381
1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895426
1-(3-butoxypropyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111239504
2-methyl-1-[2-(4-methylphenyl)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111622503

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine?
The IUPAC name of 1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine (CID 111622366) is 1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine.
What is the SMILES notation for 1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine?
The canonical SMILES for 1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine is CCOCCCCN/C(=N\C)NCC(C)c1ccc(C)cc1.
What is the InChIKey of 1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine?
The InChIKey is UOCWLDCKBIHPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O/c1-5-22-13-7-6-12-20-18(19-4)21-14-16(3)17-10-8-15(2)9-11-17/h8-11,16H,5-7,12-14H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine?
1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine has a molecular weight of 305.47 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine is sourced from PubChem (CID 111622366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).