2-methyl-1-pentyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine

C16H34N4 — CID 111129391

IUPAC2-methyl-1-pentyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
SMILESCCCCCN/C(=N\C)NCC1CCCN(C(C)C)C1
InChIInChI=1S/C16H34N4/c1-5-6-7-10-18-16(17-4)19-12-15-9-8-11-20(13-15)14(2)3/h14-15H,5-13H2,1-4H3,(H2,17,18,19)
InChIKeyHRJRPGLHXHTINY-UHFFFAOYSA-N
MW282.48 g/mol
LogP2.46
Rot. Bonds7

About 2-methyl-1-pentyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine

2-methyl-1-pentyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine (PubChem CID 111129391) has the molecular formula C16H34N4 and a molecular weight of 282.48 g/mol. Its IUPAC name is 2-methyl-1-pentyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-pentyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
PubChem CID111129391
Molecular FormulaC16H34N4
Molecular Weight282.48 g/mol
Exact Mass282.28
IUPAC Name2-methyl-1-pentyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
SMILESCCCCCN/C(=N\C)NCC1CCCN(C(C)C)C1
InChIInChI=1S/C16H34N4/c1-5-6-7-10-18-16(17-4)19-12-15-9-8-11-20(13-15)14(2)3/h14-15H,5-13H2,1-4H3,(H2,17,18,19)
InChIKeyHRJRPGLHXHTINY-UHFFFAOYSA-N
XLogP2.46
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.48
LogP ≤ 52.46
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-methyl-1-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-propylguanidine;hydroiodide
CID 111228410
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111692587
1-(2-methoxyethyl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 110940126
1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 110916701
2-methyl-1-(2-phenylethyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111135193
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-nonylguanidine
CID 111386207
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111611980
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 109470017
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111197320
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111653521
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111403896
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111611979

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-pentyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-pentyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine (CID 111129391) is 2-methyl-1-pentyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-pentyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-pentyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine is CCCCCN/C(=N\C)NCC1CCCN(C(C)C)C1.
What is the InChIKey of 2-methyl-1-pentyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The InChIKey is HRJRPGLHXHTINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4/c1-5-6-7-10-18-16(17-4)19-12-15-9-8-11-20(13-15)14(2)3/h14-15H,5-13H2,1-4H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-pentyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
2-methyl-1-pentyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine has a molecular weight of 282.48 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-pentyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111129391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).