3-amino-1-methyl-1-(1-methylpiperidin-3-yl)-2-propylguanidine

C11H25N5 — CID 104882512

IUPAC3-amino-1-methyl-1-(1-methylpiperidin-3-yl)-2-propylguanidine
SMILESCCC/N=C(\NN)N(C)C1CCCN(C)C1
InChIInChI=1S/C11H25N5/c1-4-7-13-11(14-12)16(3)10-6-5-8-15(2)9-10/h10H,4-9,12H2,1-3H3,(H,13,14)
InChIKeyJNMMRTMZJFJGDC-UHFFFAOYSA-N
MW227.36 g/mol
LogP0.24
Rot. Bonds3

About 3-amino-1-methyl-1-(1-methylpiperidin-3-yl)-2-propylguanidine

3-amino-1-methyl-1-(1-methylpiperidin-3-yl)-2-propylguanidine (PubChem CID 104882512) has the molecular formula C11H25N5 and a molecular weight of 227.36 g/mol. Its IUPAC name is 3-amino-1-methyl-1-(1-methylpiperidin-3-yl)-2-propylguanidine.

Molecular Properties

Compound Name3-amino-1-methyl-1-(1-methylpiperidin-3-yl)-2-propylguanidine
PubChem CID104882512
Molecular FormulaC11H25N5
Molecular Weight227.36 g/mol
Exact Mass227.21
IUPAC Name3-amino-1-methyl-1-(1-methylpiperidin-3-yl)-2-propylguanidine
SMILESCCC/N=C(\NN)N(C)C1CCCN(C)C1
InChIInChI=1S/C11H25N5/c1-4-7-13-11(14-12)16(3)10-6-5-8-15(2)9-10/h10H,4-9,12H2,1-3H3,(H,13,14)
InChIKeyJNMMRTMZJFJGDC-UHFFFAOYSA-N
XLogP0.24
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.36
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-1-(1-methylpiperidin-3-yl)-2-propylguanidine?
The IUPAC name of 3-amino-1-methyl-1-(1-methylpiperidin-3-yl)-2-propylguanidine (CID 104882512) is 3-amino-1-methyl-1-(1-methylpiperidin-3-yl)-2-propylguanidine.
What is the SMILES notation for 3-amino-1-methyl-1-(1-methylpiperidin-3-yl)-2-propylguanidine?
The canonical SMILES for 3-amino-1-methyl-1-(1-methylpiperidin-3-yl)-2-propylguanidine is CCC/N=C(\NN)N(C)C1CCCN(C)C1.
What is the InChIKey of 3-amino-1-methyl-1-(1-methylpiperidin-3-yl)-2-propylguanidine?
The InChIKey is JNMMRTMZJFJGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N5/c1-4-7-13-11(14-12)16(3)10-6-5-8-15(2)9-10/h10H,4-9,12H2,1-3H3,(H,13,14).
What are the key properties of 3-amino-1-methyl-1-(1-methylpiperidin-3-yl)-2-propylguanidine?
3-amino-1-methyl-1-(1-methylpiperidin-3-yl)-2-propylguanidine has a molecular weight of 227.36 g/mol, XLogP of 0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-methyl-1-(1-methylpiperidin-3-yl)-2-propylguanidine is sourced from PubChem (CID 104882512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).