2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpropoxy)propyl]guanidine

C19H40N4O — CID 111401115

IUPAC2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(/NCCCCN1CCCCC1C)NCCCOCC(C)C
InChIInChI=1S/C19H40N4O/c1-17(2)16-24-15-9-12-22-19(20-4)21-11-6-8-14-23-13-7-5-10-18(23)3/h17-18H,5-16H2,1-4H3,(H2,20,21,22)
InChIKeyQGSMLSLGLDJPTI-UHFFFAOYSA-N
MW340.56 g/mol
LogP2.87
Rot. Bonds11

About 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpropoxy)propyl]guanidine

2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpropoxy)propyl]guanidine (PubChem CID 111401115) has the molecular formula C19H40N4O and a molecular weight of 340.56 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpropoxy)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpropoxy)propyl]guanidine
PubChem CID111401115
Molecular FormulaC19H40N4O
Molecular Weight340.56 g/mol
Exact Mass340.32
IUPAC Name2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(/NCCCCN1CCCCC1C)NCCCOCC(C)C
InChIInChI=1S/C19H40N4O/c1-17(2)16-24-15-9-12-22-19(20-4)21-11-6-8-14-23-13-7-5-10-18(23)3/h17-18H,5-16H2,1-4H3,(H2,20,21,22)
InChIKeyQGSMLSLGLDJPTI-UHFFFAOYSA-N
XLogP2.87
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.56
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370522
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371247
2-methyl-N-[2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]propanamide
CID 111371125
2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402496
1-(5-methoxypentyl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370196
1-cyclopropyl-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 110934011
1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111398059
tert-butyl N-[3-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111370006
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(3-methylsulfanylpropyl)guanidine
CID 111786167
2-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643332
1-[4-(diethylamino)butyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370745
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111139523

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpropoxy)propyl]guanidine?
The IUPAC name of 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpropoxy)propyl]guanidine (CID 111401115) is 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpropoxy)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpropoxy)propyl]guanidine?
The canonical SMILES for 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpropoxy)propyl]guanidine is C/N=C(/NCCCCN1CCCCC1C)NCCCOCC(C)C.
What is the InChIKey of 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpropoxy)propyl]guanidine?
The InChIKey is QGSMLSLGLDJPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N4O/c1-17(2)16-24-15-9-12-22-19(20-4)21-11-6-8-14-23-13-7-5-10-18(23)3/h17-18H,5-16H2,1-4H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpropoxy)propyl]guanidine?
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpropoxy)propyl]guanidine has a molecular weight of 340.56 g/mol, XLogP of 2.87, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpropoxy)propyl]guanidine is sourced from PubChem (CID 111401115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).