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'}

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Related Compounds

2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]oxyacetic acid
CID 113498359
1-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 113231769
2-cyclopropyl-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]acetic acid
CID 63235139
3-methyl-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]butanoic acid
CID 64701683
(2S)-4-hydroxy-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]butanoic acid
CID 107827740
(2R)-4-methyl-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]pentanoic acid
CID 63234972
1-methyl-3-[[(1S,3R)-3-methylcyclohexyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea
CID 95572797
2-methoxy-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]acetamide
CID 63297553
2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pentanehydrazide
CID 83048313
3-cyclopentyl-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]urea
CID 115613492
2-amino-N,3,3-trimethyl-N-[(1-methylpiperidin-4-yl)methyl]butanamide
CID 76988468
(2S)-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]hexanoic acid
CID 107146078

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).