1-butyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine

C16H28N4O — CID 111151278

IUPAC1-butyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCc1ccc(NCCOC)cc1
InChIInChI=1S/C16H28N4O/c1-4-5-10-19-16(17-2)20-13-14-6-8-15(9-7-14)18-11-12-21-3/h6-9,18H,4-5,10-13H2,1-3H3,(H2,17,19,20)
InChIKeyMDDSSGIWHZWWSB-UHFFFAOYSA-N
MW292.43 g/mol
LogP2.21
Rot. Bonds9

About 1-butyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine

1-butyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine (PubChem CID 111151278) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is 1-butyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine
PubChem CID111151278
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name1-butyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCc1ccc(NCCOC)cc1
InChIInChI=1S/C16H28N4O/c1-4-5-10-19-16(17-2)20-13-14-6-8-15(9-7-14)18-11-12-21-3/h6-9,18H,4-5,10-13H2,1-3H3,(H2,17,19,20)
InChIKeyMDDSSGIWHZWWSB-UHFFFAOYSA-N
XLogP2.21
TPSA57.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 52.21
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

1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629077
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-octan-2-ylguanidine
CID 111212953
1-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111410797
1-[(5-ethylthiophen-2-yl)methyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111957520
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111280802
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111260135
1-[2-(furan-2-yl)ethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine
CID 111356338
1-(3-methoxypropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 110975071
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111089864
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194469
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine
CID 111380934
1-butyl-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111149657

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-butyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine (CID 111151278) is 1-butyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-butyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-butyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine is CCCCN/C(=N\C)NCc1ccc(NCCOC)cc1.
What is the InChIKey of 1-butyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine?
The InChIKey is MDDSSGIWHZWWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O/c1-4-5-10-19-16(17-2)20-13-14-6-8-15(9-7-14)18-11-12-21-3/h6-9,18H,4-5,10-13H2,1-3H3,(H2,17,19,20).
What are the key properties of 1-butyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine?
1-butyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine has a molecular weight of 292.43 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111151278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).