1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(furan-2-ylmethyl)guanidine

C16H28N4O — CID 95278707

IUPAC1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(furan-2-ylmethyl)guanidine
SMILESC[C@@H]1C[C@@H](C)CN(CCCN/C(N)=N/Cc2ccco2)C1
InChIInChI=1S/C16H28N4O/c1-13-9-14(2)12-20(11-13)7-4-6-18-16(17)19-10-15-5-3-8-21-15/h3,5,8,13-14H,4,6-7,9-12H2,1-2H3,(H3,17,18,19)/t13-,14-/m1/s1
InChIKeyDRSFJSZSGITUEY-ZIAGYGMSSA-N
MW292.43 g/mol
LogP2.05
Rot. Bonds6

About 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(furan-2-ylmethyl)guanidine

1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(furan-2-ylmethyl)guanidine (PubChem CID 95278707) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(furan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(furan-2-ylmethyl)guanidine
PubChem CID95278707
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(furan-2-ylmethyl)guanidine
SMILESC[C@@H]1C[C@@H](C)CN(CCCN/C(N)=N/Cc2ccco2)C1
InChIInChI=1S/C16H28N4O/c1-13-9-14(2)12-20(11-13)7-4-6-18-16(17)19-10-15-5-3-8-21-15/h3,5,8,13-14H,4,6-7,9-12H2,1-2H3,(H3,17,18,19)/t13-,14-/m1/s1
InChIKeyDRSFJSZSGITUEY-ZIAGYGMSSA-N
XLogP2.05
TPSA66.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 52.05
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

1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 110937460
2-(furan-2-ylmethyl)-1-octylguanidine
CID 111022361
2-(furan-2-ylmethyl)-1-hexylguanidine
CID 110914351
2-(furan-2-ylmethyl)-1-propylguanidine
CID 62362161
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-propylguanidine
CID 111057510
2-(3,5-dimethylpiperidin-1-yl)-N-(furan-2-ylmethyl)ethanamine
CID 60958081
1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-2-methylguanidine
CID 124841464
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-propylguanidine;hydroiodide
CID 111060442
1-ethyl-2-(furan-2-ylmethyl)-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 75532496
2-(furan-2-ylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 75419046
N-[2-(furan-2-yl)ethyl]-3,5-dimethyl-N'-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide
CID 111153989
1-(cyclobutylmethyl)-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110918899

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(furan-2-ylmethyl)guanidine?
The IUPAC name of 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(furan-2-ylmethyl)guanidine (CID 95278707) is 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(furan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(furan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(furan-2-ylmethyl)guanidine is C[C@@H]1C[C@@H](C)CN(CCCN/C(N)=N/Cc2ccco2)C1.
What is the InChIKey of 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(furan-2-ylmethyl)guanidine?
The InChIKey is DRSFJSZSGITUEY-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H28N4O/c1-13-9-14(2)12-20(11-13)7-4-6-18-16(17)19-10-15-5-3-8-21-15/h3,5,8,13-14H,4,6-7,9-12H2,1-2H3,(H3,17,18,19)/t13-,14-/m1/s1.
What are the key properties of 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(furan-2-ylmethyl)guanidine?
1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(furan-2-ylmethyl)guanidine has a molecular weight of 292.43 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(furan-2-ylmethyl)guanidine is sourced from PubChem (CID 95278707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).