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

C12H26N4 — CID 110916701

IUPAC1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
SMILESC/N=C(\NC)NCC1CCCN(C(C)C)C1
InChIInChI=1S/C12H26N4/c1-10(2)16-7-5-6-11(9-16)8-15-12(13-3)14-4/h10-11H,5-9H2,1-4H3,(H2,13,14,15)
InChIKeyDUWOZIBDAWMLGW-UHFFFAOYSA-N
MW226.37 g/mol
LogP0.90
Rot. Bonds3

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

1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine (PubChem CID 110916701) has the molecular formula C12H26N4 and a molecular weight of 226.37 g/mol. Its IUPAC name is 1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
PubChem CID110916701
Molecular FormulaC12H26N4
Molecular Weight226.37 g/mol
Exact Mass226.22
IUPAC Name1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
SMILESC/N=C(\NC)NCC1CCCN(C(C)C)C1
InChIInChI=1S/C12H26N4/c1-10(2)16-7-5-6-11(9-16)8-15-12(13-3)14-4/h10-11H,5-9H2,1-4H3,(H2,13,14,15)
InChIKeyDUWOZIBDAWMLGW-UHFFFAOYSA-N
XLogP0.90
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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
2-methyl-1-pentyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111129391
1-(2-methoxyethyl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 110940126
2-methyl-1-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 75418999
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111611980
2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111138282
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111611979
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 109470017
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111692587
2-methyl-1-(2-phenylethyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111135193
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111141941
N',3-dimethyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]piperidine-1-carboximidamide
CID 111144878

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The IUPAC name of 1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine (CID 110916701) is 1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine is C/N=C(\NC)NCC1CCCN(C(C)C)C1.
What is the InChIKey of 1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The InChIKey is DUWOZIBDAWMLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4/c1-10(2)16-7-5-6-11(9-16)8-15-12(13-3)14-4/h10-11H,5-9H2,1-4H3,(H2,13,14,15).
What are the key properties of 1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine has a molecular weight of 226.37 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine is sourced from PubChem (CID 110916701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).