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

C16H28N4O2 — CID 111895141

IUPAC1-[(2-butoxy-3-pyridinyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
SMILESCCCCOc1ncccc1CN/C(=N/C)NCCOCC
InChIInChI=1S/C16H28N4O2/c1-4-6-11-22-15-14(8-7-9-18-15)13-20-16(17-3)19-10-12-21-5-2/h7-9H,4-6,10-13H2,1-3H3,(H2,17,19,20)
InChIKeyMDLDKHQAIZLMGI-UHFFFAOYSA-N
MW308.43 g/mol
LogP1.96
Rot. Bonds10

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

1-[(2-butoxy-3-pyridinyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine (PubChem CID 111895141) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-[(2-butoxy-3-pyridinyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-butoxy-3-pyridinyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
PubChem CID111895141
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name1-[(2-butoxy-3-pyridinyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
SMILESCCCCOc1ncccc1CN/C(=N/C)NCCOCC
InChIInChI=1S/C16H28N4O2/c1-4-6-11-22-15-14(8-7-9-18-15)13-20-16(17-3)19-10-12-21-5-2/h7-9H,4-6,10-13H2,1-3H3,(H2,17,19,20)
InChIKeyMDLDKHQAIZLMGI-UHFFFAOYSA-N
XLogP1.96
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-butoxy-3-pyridinyl)methyl]-3-butyl-2-methylguanidine
CID 111150836
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
1-(3-butoxypropyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111239399
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111627774
1-(3-ethoxypropyl)-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111224802
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968267
1-(3-ethoxypropyl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 111224801
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111417253
tert-butyl N-[3-[[N-[(2-butoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886374
1-butyl-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111149479
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110974087

Frequently Asked Questions

What is the IUPAC name of 1-[(2-butoxy-3-pyridinyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine?
The IUPAC name of 1-[(2-butoxy-3-pyridinyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine (CID 111895141) is 1-[(2-butoxy-3-pyridinyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine.
What is the SMILES notation for 1-[(2-butoxy-3-pyridinyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine?
The canonical SMILES for 1-[(2-butoxy-3-pyridinyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine is CCCCOc1ncccc1CN/C(=N/C)NCCOCC.
What is the InChIKey of 1-[(2-butoxy-3-pyridinyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine?
The InChIKey is MDLDKHQAIZLMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-4-6-11-22-15-14(8-7-9-18-15)13-20-16(17-3)19-10-12-21-5-2/h7-9H,4-6,10-13H2,1-3H3,(H2,17,19,20).
What are the key properties of 1-[(2-butoxy-3-pyridinyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine?
1-[(2-butoxy-3-pyridinyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine has a molecular weight of 308.43 g/mol, XLogP of 1.96, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-butoxy-3-pyridinyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine is sourced from PubChem (CID 111895141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).