1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine

C16H28N4O — CID 111943555

IUPAC1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine
SMILESCCOc1ncccc1CN/C(=N/C)NCCCC(C)C
InChIInChI=1S/C16H28N4O/c1-5-21-15-14(9-7-10-18-15)12-20-16(17-4)19-11-6-8-13(2)3/h7,9-10,13H,5-6,8,11-12H2,1-4H3,(H2,17,19,20)
InChIKeyDROHNRUFRFRKIO-UHFFFAOYSA-N
MW292.43 g/mol
LogP2.58
Rot. Bonds8

About 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine

1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine (PubChem CID 111943555) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine.

Molecular Properties

Compound Name1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine
PubChem CID111943555
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine
SMILESCCOc1ncccc1CN/C(=N/C)NCCCC(C)C
InChIInChI=1S/C16H28N4O/c1-5-21-15-14(9-7-10-18-15)12-20-16(17-4)19-11-6-8-13(2)3/h7,9-10,13H,5-6,8,11-12H2,1-4H3,(H2,17,19,20)
InChIKeyDROHNRUFRFRKIO-UHFFFAOYSA-N
XLogP2.58
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 52.58
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

2-methyl-1-(4-methylpentyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111943202
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000366
1-[(2-butoxy-3-pyridinyl)methyl]-3-butyl-2-methylguanidine
CID 111150836
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406190
1-(3-cyclopentylpropyl)-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111947080
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004610
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340287
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216677
1-butyl-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111149479
1-[(2-butoxy-3-pyridinyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111895141
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229666
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-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine?
The IUPAC name of 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine (CID 111943555) is 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine.
What is the SMILES notation for 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine?
The canonical SMILES for 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine is CCOc1ncccc1CN/C(=N/C)NCCCC(C)C.
What is the InChIKey of 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine?
The InChIKey is DROHNRUFRFRKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O/c1-5-21-15-14(9-7-10-18-15)12-20-16(17-4)19-11-6-8-13(2)3/h7,9-10,13H,5-6,8,11-12H2,1-4H3,(H2,17,19,20).
What are the key properties of 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine?
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine has a molecular weight of 292.43 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine is sourced from PubChem (CID 111943555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).