1-(3-ethoxypropyl)-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine

C18H31N3O — CID 111659815

IUPAC1-(3-ethoxypropyl)-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine
SMILESCCN/C(=N\CC(C)c1cccc(C)c1)NCCCOCC
InChIInChI=1S/C18H31N3O/c1-5-19-18(20-11-8-12-22-6-2)21-14-16(4)17-10-7-9-15(3)13-17/h7,9-10,13,16H,5-6,8,11-12,14H2,1-4H3,(H2,19,20,21)
InChIKeyMVAOBUJFHZMLJQ-UHFFFAOYSA-N
MW305.47 g/mol
LogP3.08
Rot. Bonds9

About 1-(3-ethoxypropyl)-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine

1-(3-ethoxypropyl)-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine (PubChem CID 111659815) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine
PubChem CID111659815
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Name1-(3-ethoxypropyl)-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine
SMILESCCN/C(=N\CC(C)c1cccc(C)c1)NCCCOCC
InChIInChI=1S/C18H31N3O/c1-5-19-18(20-11-8-12-22-6-2)21-14-16(4)17-10-7-9-15(3)13-17/h7,9-10,13,16H,5-6,8,11-12,14H2,1-4H3,(H2,19,20,21)
InChIKeyMVAOBUJFHZMLJQ-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-ethyl-2-[2-(3-methylphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111659147
methyl 5-[[N-ethyl-N'-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]pentanoate
CID 111659967
1-(3-ethoxypropyl)-3-ethyl-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111224130
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-methylphenyl)propyl]guanidine
CID 111659158
1-(3-ethoxypropyl)-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine
CID 111222703
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659834
1-ethyl-2-[2-(3-methylphenyl)propyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111659462
1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111659963
1-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402065
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine
CID 111660095
1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659463
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(2-phenylpropyl)guanidine
CID 111343385

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine (CID 111659815) is 1-(3-ethoxypropyl)-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine is CCN/C(=N\CC(C)c1cccc(C)c1)NCCCOCC.
What is the InChIKey of 1-(3-ethoxypropyl)-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine?
The InChIKey is MVAOBUJFHZMLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O/c1-5-19-18(20-11-8-12-22-6-2)21-14-16(4)17-10-7-9-15(3)13-17/h7,9-10,13,16H,5-6,8,11-12,14H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-(3-ethoxypropyl)-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine?
1-(3-ethoxypropyl)-3-ethyl-2-[2-(3-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-(3-ethoxypropyl)-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine is sourced from PubChem (CID 111659815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).