1-[(2-butoxy-3-pyridinyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine

C20H32N6O — CID 111280741

IUPAC1-[(2-butoxy-3-pyridinyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
SMILESCCCCOc1ncccc1CN/C(=N/C)NCCCn1nc(C)cc1C
InChIInChI=1S/C20H32N6O/c1-5-6-13-27-19-18(9-7-10-22-19)15-24-20(21-4)23-11-8-12-26-17(3)14-16(2)25-26/h7,9-10,14H,5-6,8,11-13,15H2,1-4H3,(H2,21,23,24)
InChIKeyFGMJEVOPASUYMW-UHFFFAOYSA-N
MW372.52 g/mol
LogP2.83
Rot. Bonds10

About 1-[(2-butoxy-3-pyridinyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine

1-[(2-butoxy-3-pyridinyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine (PubChem CID 111280741) has the molecular formula C20H32N6O and a molecular weight of 372.52 g/mol. Its IUPAC name is 1-[(2-butoxy-3-pyridinyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-butoxy-3-pyridinyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
PubChem CID111280741
Molecular FormulaC20H32N6O
Molecular Weight372.52 g/mol
Exact Mass372.26
IUPAC Name1-[(2-butoxy-3-pyridinyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
SMILESCCCCOc1ncccc1CN/C(=N/C)NCCCn1nc(C)cc1C
InChIInChI=1S/C20H32N6O/c1-5-6-13-27-19-18(9-7-10-22-19)15-24-20(21-4)23-11-8-12-26-17(3)14-16(2)25-26/h7,9-10,14H,5-6,8,11-13,15H2,1-4H3,(H2,21,23,24)
InChIKeyFGMJEVOPASUYMW-UHFFFAOYSA-N
XLogP2.83
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 52.83
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

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111278924
1-[(2-butoxy-3-pyridinyl)methyl]-3-butyl-2-methylguanidine
CID 111150836
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine
CID 111278023
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111278820
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111627774
1-[(2-butoxy-3-pyridinyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111895141
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111280033
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-propylguanidine
CID 111225449
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111280005
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111417253
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951259
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111280424

Frequently Asked Questions

What is the IUPAC name of 1-[(2-butoxy-3-pyridinyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine?
The IUPAC name of 1-[(2-butoxy-3-pyridinyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine (CID 111280741) is 1-[(2-butoxy-3-pyridinyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2-butoxy-3-pyridinyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine?
The canonical SMILES for 1-[(2-butoxy-3-pyridinyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine is CCCCOc1ncccc1CN/C(=N/C)NCCCn1nc(C)cc1C.
What is the InChIKey of 1-[(2-butoxy-3-pyridinyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine?
The InChIKey is FGMJEVOPASUYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O/c1-5-6-13-27-19-18(9-7-10-22-19)15-24-20(21-4)23-11-8-12-26-17(3)14-16(2)25-26/h7,9-10,14H,5-6,8,11-13,15H2,1-4H3,(H2,21,23,24).
What are the key properties of 1-[(2-butoxy-3-pyridinyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine?
1-[(2-butoxy-3-pyridinyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine has a molecular weight of 372.52 g/mol, XLogP of 2.83, 10 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]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine is sourced from PubChem (CID 111280741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).