1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(4-methylpentyl)guanidine

C16H28N4O — CID 111942377

IUPAC1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(4-methylpentyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OC)nc1)NCCCC(C)C
InChIInChI=1S/C16H28N4O/c1-5-17-16(18-10-6-7-13(2)3)20-12-14-8-9-15(21-4)19-11-14/h8-9,11,13H,5-7,10,12H2,1-4H3,(H2,17,18,20)
InChIKeyDQAPEEOKTLFMFW-UHFFFAOYSA-N
MW292.43 g/mol
LogP2.58
Rot. Bonds8

About 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(4-methylpentyl)guanidine

1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(4-methylpentyl)guanidine (PubChem CID 111942377) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(4-methylpentyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(4-methylpentyl)guanidine
PubChem CID111942377
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(4-methylpentyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OC)nc1)NCCCC(C)C
InChIInChI=1S/C16H28N4O/c1-5-17-16(18-10-6-7-13(2)3)20-12-14-8-9-15(21-4)19-11-14/h8-9,11,13H,5-7,10,12H2,1-4H3,(H2,17,18,20)
InChIKeyDQAPEEOKTLFMFW-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

1-(3-ethoxypropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111222677
1-(3-ethoxypropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111222676
1-ethyl-3-(2-methoxyethyl)-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110942461
1-ethyl-3-(3-methylbutyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111548249
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111404456
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417594
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125780
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111402882
1-(3-cyclopentylpropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111946373
1-(3-cyclopentylpropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111946372
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111580072
1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943028

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(4-methylpentyl)guanidine?
The IUPAC name of 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(4-methylpentyl)guanidine (CID 111942377) is 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(4-methylpentyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(4-methylpentyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(4-methylpentyl)guanidine is CCN/C(=N\Cc1ccc(OC)nc1)NCCCC(C)C.
What is the InChIKey of 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(4-methylpentyl)guanidine?
The InChIKey is DQAPEEOKTLFMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O/c1-5-17-16(18-10-6-7-13(2)3)20-12-14-8-9-15(21-4)19-11-14/h8-9,11,13H,5-7,10,12H2,1-4H3,(H2,17,18,20).
What are the key properties of 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(4-methylpentyl)guanidine?
1-ethyl-2-[(6-methoxy-3-pyridinyl)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-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(4-methylpentyl)guanidine is sourced from PubChem (CID 111942377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).