1-(3-methylbutyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine

C15H26N4O — CID 111083333

IUPAC1-(3-methylbutyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
SMILESCCCOc1ncccc1C/N=C(\N)NCCC(C)C
InChIInChI=1S/C15H26N4O/c1-4-10-20-14-13(6-5-8-17-14)11-19-15(16)18-9-7-12(2)3/h5-6,8,12H,4,7,9-11H2,1-3H3,(H3,16,18,19)
InChIKeyLBIIJKGNGFVWCD-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.32
Rot. Bonds8

About 1-(3-methylbutyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine

1-(3-methylbutyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine (PubChem CID 111083333) has the molecular formula C15H26N4O and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
PubChem CID111083333
Molecular FormulaC15H26N4O
Molecular Weight278.40 g/mol
Exact Mass278.21
IUPAC Name1-(3-methylbutyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
SMILESCCCOc1ncccc1C/N=C(\N)NCCC(C)C
InChIInChI=1S/C15H26N4O/c1-4-10-20-14-13(6-5-8-17-14)11-19-15(16)18-9-7-12(2)3/h5-6,8,12H,4,7,9-11H2,1-3H3,(H3,16,18,19)
InChIKeyLBIIJKGNGFVWCD-UHFFFAOYSA-N
XLogP2.32
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylbutyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111059514
1-(2-methoxyethyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 110918819
2-[(2-butoxy-3-pyridinyl)methyl]-1-(2-methoxyethyl)guanidine
CID 110918831
2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-1-propylguanidine
CID 111059523
1-butyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111068670
1-propyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111050358
1-butyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 111050524
2-[(2-butoxy-3-pyridinyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111083443
1-ethyl-3-propan-2-yl-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111124552
2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine
CID 111050722
2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111050721
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204299

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine?
The IUPAC name of 1-(3-methylbutyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine (CID 111083333) is 1-(3-methylbutyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-(3-methylbutyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-(3-methylbutyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine is CCCOc1ncccc1C/N=C(\N)NCCC(C)C.
What is the InChIKey of 1-(3-methylbutyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine?
The InChIKey is LBIIJKGNGFVWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O/c1-4-10-20-14-13(6-5-8-17-14)11-19-15(16)18-9-7-12(2)3/h5-6,8,12H,4,7,9-11H2,1-3H3,(H3,16,18,19).
What are the key properties of 1-(3-methylbutyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine?
1-(3-methylbutyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine has a molecular weight of 278.40 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111083333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).