1-(4-ethoxybutyl)-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine

C17H29N3O2 — CID 111945451

IUPAC1-(4-ethoxybutyl)-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
SMILESCCOCCCCN/C(=N\C)NCc1ccc(OC)c(C)c1
InChIInChI=1S/C17H29N3O2/c1-5-22-11-7-6-10-19-17(18-3)20-13-15-8-9-16(21-4)14(2)12-15/h8-9,12H,5-7,10-11,13H2,1-4H3,(H2,18,19,20)
InChIKeyYSNNCRFUNKURDR-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.49
Rot. Bonds9

About 1-(4-ethoxybutyl)-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine

1-(4-ethoxybutyl)-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine (PubChem CID 111945451) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
PubChem CID111945451
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name1-(4-ethoxybutyl)-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
SMILESCCOCCCCN/C(=N\C)NCc1ccc(OC)c(C)c1
InChIInChI=1S/C17H29N3O2/c1-5-22-11-7-6-10-19-17(18-3)20-13-15-8-9-16(21-4)14(2)12-15/h8-9,12H,5-7,10-11,13H2,1-4H3,(H2,18,19,20)
InChIKeyYSNNCRFUNKURDR-UHFFFAOYSA-N
XLogP2.49
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.49
H-Bond Donors ≤ 52
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

1-(4-ethoxybutyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 111944307
1-(3-ethoxypropyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine
CID 111222577
1-[3-(cyclopropylmethoxy)propyl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111393311
1-(4-ethoxybutyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111944228
1-(4-ethoxybutyl)-3-[(6-methoxynaphthalen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111946102
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418884
1-(3-ethoxypropyl)-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 111222779
1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111544533
1-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231766
1-[(3-chlorophenyl)methyl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111176536
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111787315
1-(3-ethoxy-4-methylpentyl)-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111717230

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-(4-ethoxybutyl)-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine (CID 111945451) is 1-(4-ethoxybutyl)-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(4-ethoxybutyl)-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(4-ethoxybutyl)-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine is CCOCCCCN/C(=N\C)NCc1ccc(OC)c(C)c1.
What is the InChIKey of 1-(4-ethoxybutyl)-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine?
The InChIKey is YSNNCRFUNKURDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-5-22-11-7-6-10-19-17(18-3)20-13-15-8-9-16(21-4)14(2)12-15/h8-9,12H,5-7,10-11,13H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-(4-ethoxybutyl)-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine?
1-(4-ethoxybutyl)-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine has a molecular weight of 307.44 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111945451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).