1-[(2-butoxy-3-pyridinyl)methyl]-3-butyl-2-methylguanidine

C16H28N4O — CID 111150836

IUPAC1-[(2-butoxy-3-pyridinyl)methyl]-3-butyl-2-methylguanidine
SMILESCCCCN/C(=N\C)NCc1cccnc1OCCCC
InChIInChI=1S/C16H28N4O/c1-4-6-10-19-16(17-3)20-13-14-9-8-11-18-15(14)21-12-7-5-2/h8-9,11H,4-7,10,12-13H2,1-3H3,(H2,17,19,20)
InChIKeyJHWMJTGCBPSYIE-UHFFFAOYSA-N
MW292.43 g/mol
LogP2.73
Rot. Bonds9

About 1-[(2-butoxy-3-pyridinyl)methyl]-3-butyl-2-methylguanidine

1-[(2-butoxy-3-pyridinyl)methyl]-3-butyl-2-methylguanidine (PubChem CID 111150836) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is 1-[(2-butoxy-3-pyridinyl)methyl]-3-butyl-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-butoxy-3-pyridinyl)methyl]-3-butyl-2-methylguanidine
PubChem CID111150836
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name1-[(2-butoxy-3-pyridinyl)methyl]-3-butyl-2-methylguanidine
SMILESCCCCN/C(=N\C)NCc1cccnc1OCCCC
InChIInChI=1S/C16H28N4O/c1-4-6-10-19-16(17-3)20-13-14-9-8-11-18-15(14)21-12-7-5-2/h8-9,11H,4-7,10,12-13H2,1-3H3,(H2,17,19,20)
InChIKeyJHWMJTGCBPSYIE-UHFFFAOYSA-N
XLogP2.73
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 52.73
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'}

Analyze 1-[(2-butoxy-3-pyridinyl)methyl]-3-butyl-2-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-butoxy-3-pyridinyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111895141
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111627774
1-(3-butoxypropyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111239399
1-butyl-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111149479
tert-butyl N-[3-[[N-[(2-butoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886374
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968267
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110974087
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111417253
1-[(2-butoxy-3-pyridinyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111280741
1-[2-(2-butoxyethoxy)ethyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111692967
1-(3-ethoxypropyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111222878
2-methyl-1-[(2-propoxy-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472870

Frequently Asked Questions

What is the IUPAC name of 1-[(2-butoxy-3-pyridinyl)methyl]-3-butyl-2-methylguanidine?
The IUPAC name of 1-[(2-butoxy-3-pyridinyl)methyl]-3-butyl-2-methylguanidine (CID 111150836) is 1-[(2-butoxy-3-pyridinyl)methyl]-3-butyl-2-methylguanidine.
What is the SMILES notation for 1-[(2-butoxy-3-pyridinyl)methyl]-3-butyl-2-methylguanidine?
The canonical SMILES for 1-[(2-butoxy-3-pyridinyl)methyl]-3-butyl-2-methylguanidine is CCCCN/C(=N\C)NCc1cccnc1OCCCC.
What is the InChIKey of 1-[(2-butoxy-3-pyridinyl)methyl]-3-butyl-2-methylguanidine?
The InChIKey is JHWMJTGCBPSYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O/c1-4-6-10-19-16(17-3)20-13-14-9-8-11-18-15(14)21-12-7-5-2/h8-9,11H,4-7,10,12-13H2,1-3H3,(H2,17,19,20).
What are the key properties of 1-[(2-butoxy-3-pyridinyl)methyl]-3-butyl-2-methylguanidine?
1-[(2-butoxy-3-pyridinyl)methyl]-3-butyl-2-methylguanidine has a molecular weight of 292.43 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-butoxy-3-pyridinyl)methyl]-3-butyl-2-methylguanidine is sourced from PubChem (CID 111150836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).