1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

C19H30N6O — CID 111951259

IUPAC1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCCCOc1ncccc1CN/C(=N/C)NCc1c(C)nn(C)c1C
InChIInChI=1S/C19H30N6O/c1-6-7-11-26-18-16(9-8-10-21-18)12-22-19(20-4)23-13-17-14(2)24-25(5)15(17)3/h8-10H,6-7,11-13H2,1-5H3,(H2,20,22,23)
InChIKeyOWJCPRRBHIGYHY-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.48
Rot. Bonds8

About 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 111951259) has the molecular formula C19H30N6O and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
PubChem CID111951259
Molecular FormulaC19H30N6O
Molecular Weight358.49 g/mol
Exact Mass358.25
IUPAC Name1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCCCOc1ncccc1CN/C(=N/C)NCc1c(C)nn(C)c1C
InChIInChI=1S/C19H30N6O/c1-6-7-11-26-18-16(9-8-10-21-18)12-22-19(20-4)23-13-17-14(2)24-25(5)15(17)3/h8-10H,6-7,11-13H2,1-5H3,(H2,20,22,23)
InChIKeyOWJCPRRBHIGYHY-UHFFFAOYSA-N
XLogP2.48
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111953194
2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951858
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706542
1-[(2-butoxy-3-pyridinyl)methyl]-3-butyl-2-methylguanidine
CID 111150836
1-[(3-butoxyphenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951869
1-[(2-butoxy-3-pyridinyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111280741
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968267
1-[(2-butoxy-3-pyridinyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111895141
1-(2-butoxyethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953043
2-methyl-1-[(2-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111785880
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111417253
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950707

Frequently Asked Questions

What is the IUPAC name of 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 111951259) is 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is CCCCOc1ncccc1CN/C(=N/C)NCc1c(C)nn(C)c1C.
What is the InChIKey of 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is OWJCPRRBHIGYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O/c1-6-7-11-26-18-16(9-8-10-21-18)12-22-19(20-4)23-13-17-14(2)24-25(5)15(17)3/h8-10H,6-7,11-13H2,1-5H3,(H2,20,22,23).
What are the key properties of 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 358.49 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111951259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).