3-amino-1-methyl-1-(1-methylpiperidin-3-yl)-2-propan-2-ylguanidine

C11H25N5 — CID 104882515

IUPAC3-amino-1-methyl-1-(1-methylpiperidin-3-yl)-2-propan-2-ylguanidine
SMILESCC(C)/N=C(\NN)N(C)C1CCCN(C)C1
InChIInChI=1S/C11H25N5/c1-9(2)13-11(14-12)16(4)10-6-5-7-15(3)8-10/h9-10H,5-8,12H2,1-4H3,(H,13,14)
InChIKeyKBCQYNMRQHSTMN-UHFFFAOYSA-N
MW227.36 g/mol
LogP0.24
Rot. Bonds2

About 3-amino-1-methyl-1-(1-methylpiperidin-3-yl)-2-propan-2-ylguanidine

3-amino-1-methyl-1-(1-methylpiperidin-3-yl)-2-propan-2-ylguanidine (PubChem CID 104882515) 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-propan-2-ylguanidine.

Molecular Properties

Compound Name3-amino-1-methyl-1-(1-methylpiperidin-3-yl)-2-propan-2-ylguanidine
PubChem CID104882515
Molecular FormulaC11H25N5
Molecular Weight227.36 g/mol
Exact Mass227.21
IUPAC Name3-amino-1-methyl-1-(1-methylpiperidin-3-yl)-2-propan-2-ylguanidine
SMILESCC(C)/N=C(\NN)N(C)C1CCCN(C)C1
InChIInChI=1S/C11H25N5/c1-9(2)13-11(14-12)16(4)10-6-5-7-15(3)8-10/h9-10H,5-8,12H2,1-4H3,(H,13,14)
InChIKeyKBCQYNMRQHSTMN-UHFFFAOYSA-N
XLogP0.24
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
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-propan-2-ylguanidine?
The IUPAC name of 3-amino-1-methyl-1-(1-methylpiperidin-3-yl)-2-propan-2-ylguanidine (CID 104882515) is 3-amino-1-methyl-1-(1-methylpiperidin-3-yl)-2-propan-2-ylguanidine.
What is the SMILES notation for 3-amino-1-methyl-1-(1-methylpiperidin-3-yl)-2-propan-2-ylguanidine?
The canonical SMILES for 3-amino-1-methyl-1-(1-methylpiperidin-3-yl)-2-propan-2-ylguanidine is CC(C)/N=C(\NN)N(C)C1CCCN(C)C1.
What is the InChIKey of 3-amino-1-methyl-1-(1-methylpiperidin-3-yl)-2-propan-2-ylguanidine?
The InChIKey is KBCQYNMRQHSTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N5/c1-9(2)13-11(14-12)16(4)10-6-5-7-15(3)8-10/h9-10H,5-8,12H2,1-4H3,(H,13,14).
What are the key properties of 3-amino-1-methyl-1-(1-methylpiperidin-3-yl)-2-propan-2-ylguanidine?
3-amino-1-methyl-1-(1-methylpiperidin-3-yl)-2-propan-2-ylguanidine has a molecular weight of 227.36 g/mol, XLogP of 0.24, 2 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-propan-2-ylguanidine is sourced from PubChem (CID 104882515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).