1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine

C19H33N5O — CID 111417253

IUPAC1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
SMILESCCCCOc1ncccc1CN/C(=N/C)NCCN1CCCCC1
InChIInChI=1S/C19H33N5O/c1-3-4-15-25-18-17(9-8-10-21-18)16-23-19(20-2)22-11-14-24-12-6-5-7-13-24/h8-10H,3-7,11-16H2,1-2H3,(H2,20,22,23)
InChIKeyITEROHCDDYISJW-UHFFFAOYSA-N
MW347.51 g/mol
LogP2.41
Rot. Bonds9

About 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine

1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine (PubChem CID 111417253) has the molecular formula C19H33N5O and a molecular weight of 347.51 g/mol. Its IUPAC name is 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
PubChem CID111417253
Molecular FormulaC19H33N5O
Molecular Weight347.51 g/mol
Exact Mass347.27
IUPAC Name1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
SMILESCCCCOc1ncccc1CN/C(=N/C)NCCN1CCCCC1
InChIInChI=1S/C19H33N5O/c1-3-4-15-25-18-17(9-8-10-21-18)16-23-19(20-2)22-11-14-24-12-6-5-7-13-24/h8-10H,3-7,11-16H2,1-2H3,(H2,20,22,23)
InChIKeyITEROHCDDYISJW-UHFFFAOYSA-N
XLogP2.41
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2-butoxy-3-pyridinyl)methyl]-3-butyl-2-methylguanidine
CID 111150836
1-[(2-butoxy-3-pyridinyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111895141
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111371405
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111627774
1-[(2-butoxy-3-pyridinyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111280741
1-(3-butoxypropyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111239399
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968267
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]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951259
tert-butyl N-[3-[[N-[(2-butoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886374
1-butyl-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111149479
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111324409

Frequently Asked Questions

What is the IUPAC name of 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
The IUPAC name of 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine (CID 111417253) is 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
The canonical SMILES for 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine is CCCCOc1ncccc1CN/C(=N/C)NCCN1CCCCC1.
What is the InChIKey of 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
The InChIKey is ITEROHCDDYISJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O/c1-3-4-15-25-18-17(9-8-10-21-18)16-23-19(20-2)22-11-14-24-12-6-5-7-13-24/h8-10H,3-7,11-16H2,1-2H3,(H2,20,22,23).
What are the key properties of 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine has a molecular weight of 347.51 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine is sourced from PubChem (CID 111417253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).