1-(3-methylbutyl)-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine

C16H34N4 — CID 111059649

IUPAC1-(3-methylbutyl)-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine
SMILESCC(C)CCN/C(N)=N/CCCCN1CCC(C)CC1
InChIInChI=1S/C16H34N4/c1-14(2)6-10-19-16(17)18-9-4-5-11-20-12-7-15(3)8-13-20/h14-15H,4-13H2,1-3H3,(H3,17,18,19)
InChIKeyYAVDORZBSMEFEB-UHFFFAOYSA-N
MW282.48 g/mol
LogP2.45
Rot. Bonds8

About 1-(3-methylbutyl)-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine

1-(3-methylbutyl)-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine (PubChem CID 111059649) has the molecular formula C16H34N4 and a molecular weight of 282.48 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine
PubChem CID111059649
Molecular FormulaC16H34N4
Molecular Weight282.48 g/mol
Exact Mass282.28
IUPAC Name1-(3-methylbutyl)-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine
SMILESCC(C)CCN/C(N)=N/CCCCN1CCC(C)CC1
InChIInChI=1S/C16H34N4/c1-14(2)6-10-19-16(17)18-9-4-5-11-20-12-7-15(3)8-13-20/h14-15H,4-13H2,1-3H3,(H3,17,18,19)
InChIKeyYAVDORZBSMEFEB-UHFFFAOYSA-N
XLogP2.45
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.48
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[3-(4-hydroxypiperidin-1-yl)propyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111057067
1-[3-(4-methylpiperidin-1-yl)propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111034836
2-butyl-1-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
CID 111056663
1-[2-(4-methylpiperidin-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111056682
1-(3-methylbutyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111059029
1-(2-methoxyethyl)-2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
CID 51131494
1-(4-methylpentyl)-2-(3-morpholin-4-ylpropyl)guanidine
CID 111054905
2-(3-cyclopropylpropyl)-1-(3-methylbutyl)guanidine;hydroiodide
CID 111816691
1-butyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111060231
2-(3-cyclopentylpropyl)-1-(3-methylbutyl)guanidine
CID 111062741
N-[3-[[amino-(3-methylbutylamino)methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 111752297
1-(3-methylbutyl)-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111083503

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine?
The IUPAC name of 1-(3-methylbutyl)-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine (CID 111059649) is 1-(3-methylbutyl)-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-(3-methylbutyl)-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine?
The canonical SMILES for 1-(3-methylbutyl)-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine is CC(C)CCN/C(N)=N/CCCCN1CCC(C)CC1.
What is the InChIKey of 1-(3-methylbutyl)-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine?
The InChIKey is YAVDORZBSMEFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4/c1-14(2)6-10-19-16(17)18-9-4-5-11-20-12-7-15(3)8-13-20/h14-15H,4-13H2,1-3H3,(H3,17,18,19).
What are the key properties of 1-(3-methylbutyl)-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine?
1-(3-methylbutyl)-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine has a molecular weight of 282.48 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine is sourced from PubChem (CID 111059649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).