3-amino-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea

C9H20N4O — CID 115192849

IUPAC3-amino-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea
SMILESCN1CCC(CN(C)C(=O)NN)CC1
InChIInChI=1S/C9H20N4O/c1-12-5-3-8(4-6-12)7-13(2)9(14)11-10/h8H,3-7,10H2,1-2H3,(H,11,14)
InChIKeyWXAXCEYFTRTNHB-UHFFFAOYSA-N
MW200.29 g/mol
LogP-0.16
Rot. Bonds2

About 3-amino-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea

3-amino-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea (PubChem CID 115192849) has the molecular formula C9H20N4O and a molecular weight of 200.29 g/mol. Its IUPAC name is 3-amino-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea.

Molecular Properties

Compound Name3-amino-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea
PubChem CID115192849
Molecular FormulaC9H20N4O
Molecular Weight200.29 g/mol
Exact Mass200.16
IUPAC Name3-amino-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea
SMILESCN1CCC(CN(C)C(=O)NN)CC1
InChIInChI=1S/C9H20N4O/c1-12-5-3-8(4-6-12)7-13(2)9(14)11-10/h8H,3-7,10H2,1-2H3,(H,11,14)
InChIKeyWXAXCEYFTRTNHB-UHFFFAOYSA-N
XLogP-0.16
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-amino-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea?
The IUPAC name of 3-amino-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea (CID 115192849) is 3-amino-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea.
What is the SMILES notation for 3-amino-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea?
The canonical SMILES for 3-amino-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea is CN1CCC(CN(C)C(=O)NN)CC1.
What is the InChIKey of 3-amino-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea?
The InChIKey is WXAXCEYFTRTNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4O/c1-12-5-3-8(4-6-12)7-13(2)9(14)11-10/h8H,3-7,10H2,1-2H3,(H,11,14).
What are the key properties of 3-amino-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea?
3-amino-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea has a molecular weight of 200.29 g/mol, XLogP of -0.16, 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-4-yl)methyl]urea is sourced from PubChem (CID 115192849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).