1-hexyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine

C17H34N4O — CID 111162197

IUPAC1-hexyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
SMILESCCCCCCN/C(=N\C)NCCC(=O)N1CCCC(C)C1
InChIInChI=1S/C17H34N4O/c1-4-5-6-7-11-19-17(18-3)20-12-10-16(22)21-13-8-9-15(2)14-21/h15H,4-14H2,1-3H3,(H2,18,19,20)
InChIKeyDPYYIBVHCOMPKG-UHFFFAOYSA-N
MW310.49 g/mol
LogP2.38
Rot. Bonds8

About 1-hexyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine

1-hexyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine (PubChem CID 111162197) has the molecular formula C17H34N4O and a molecular weight of 310.49 g/mol. Its IUPAC name is 1-hexyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine.

Molecular Properties

Compound Name1-hexyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
PubChem CID111162197
Molecular FormulaC17H34N4O
Molecular Weight310.49 g/mol
Exact Mass310.27
IUPAC Name1-hexyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
SMILESCCCCCCN/C(=N\C)NCCC(=O)N1CCCC(C)C1
InChIInChI=1S/C17H34N4O/c1-4-5-6-7-11-19-17(18-3)20-12-10-16(22)21-13-8-9-15(2)14-21/h15H,4-14H2,1-3H3,(H2,18,19,20)
InChIKeyDPYYIBVHCOMPKG-UHFFFAOYSA-N
XLogP2.38
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 52.38
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

1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111404802
1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111568209
1-benzyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 110953435
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 110998832
N',3,5-trimethyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperidine-1-carboximidamide;hydroiodide
CID 111154717
2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402999
1-(3-methylpiperidin-1-yl)-2-(pentylamino)ethanone
CID 109005936
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111948478
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111010893
2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-pentylguanidine
CID 111129757
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 110996255
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111845375

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
The IUPAC name of 1-hexyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine (CID 111162197) is 1-hexyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine.
What is the SMILES notation for 1-hexyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
The canonical SMILES for 1-hexyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine is CCCCCCN/C(=N\C)NCCC(=O)N1CCCC(C)C1.
What is the InChIKey of 1-hexyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
The InChIKey is DPYYIBVHCOMPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O/c1-4-5-6-7-11-19-17(18-3)20-12-10-16(22)21-13-8-9-15(2)14-21/h15H,4-14H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-hexyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
1-hexyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine has a molecular weight of 310.49 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine is sourced from PubChem (CID 111162197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).