1-[2-[[(1-methylpiperidin-4-yl)amino]methyl]piperidin-1-yl]butane-1,2-dione

C16H29N3O2 — CID 166977964

IUPAC1-[2-[[(1-methylpiperidin-4-yl)amino]methyl]piperidin-1-yl]butane-1,2-dione
SMILESCCC(=O)C(=O)N1CCCCC1CNC1CCN(C)CC1
InChIInChI=1S/C16H29N3O2/c1-3-15(20)16(21)19-9-5-4-6-14(19)12-17-13-7-10-18(2)11-8-13/h13-14,17H,3-12H2,1-2H3
InChIKeyNJMNPJWQUBPIKZ-UHFFFAOYSA-N
MW295.43 g/mol
LogP1.03
Rot. Bonds5

About 1-[2-[[(1-methylpiperidin-4-yl)amino]methyl]piperidin-1-yl]butane-1,2-dione

1-[2-[[(1-methylpiperidin-4-yl)amino]methyl]piperidin-1-yl]butane-1,2-dione (PubChem CID 166977964) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 1-[2-[[(1-methylpiperidin-4-yl)amino]methyl]piperidin-1-yl]butane-1,2-dione.

Molecular Properties

Compound Name1-[2-[[(1-methylpiperidin-4-yl)amino]methyl]piperidin-1-yl]butane-1,2-dione
PubChem CID166977964
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name1-[2-[[(1-methylpiperidin-4-yl)amino]methyl]piperidin-1-yl]butane-1,2-dione
SMILESCCC(=O)C(=O)N1CCCCC1CNC1CCN(C)CC1
InChIInChI=1S/C16H29N3O2/c1-3-15(20)16(21)19-9-5-4-6-14(19)12-17-13-7-10-18(2)11-8-13/h13-14,17H,3-12H2,1-2H3
InChIKeyNJMNPJWQUBPIKZ-UHFFFAOYSA-N
XLogP1.03
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1-methylpiperidin-4-yl)amino]methyl]piperidin-1-yl]butane-1,2-dione?
The IUPAC name of 1-[2-[[(1-methylpiperidin-4-yl)amino]methyl]piperidin-1-yl]butane-1,2-dione (CID 166977964) is 1-[2-[[(1-methylpiperidin-4-yl)amino]methyl]piperidin-1-yl]butane-1,2-dione.
What is the SMILES notation for 1-[2-[[(1-methylpiperidin-4-yl)amino]methyl]piperidin-1-yl]butane-1,2-dione?
The canonical SMILES for 1-[2-[[(1-methylpiperidin-4-yl)amino]methyl]piperidin-1-yl]butane-1,2-dione is CCC(=O)C(=O)N1CCCCC1CNC1CCN(C)CC1.
What is the InChIKey of 1-[2-[[(1-methylpiperidin-4-yl)amino]methyl]piperidin-1-yl]butane-1,2-dione?
The InChIKey is NJMNPJWQUBPIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-3-15(20)16(21)19-9-5-4-6-14(19)12-17-13-7-10-18(2)11-8-13/h13-14,17H,3-12H2,1-2H3.
What are the key properties of 1-[2-[[(1-methylpiperidin-4-yl)amino]methyl]piperidin-1-yl]butane-1,2-dione?
1-[2-[[(1-methylpiperidin-4-yl)amino]methyl]piperidin-1-yl]butane-1,2-dione has a molecular weight of 295.43 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(1-methylpiperidin-4-yl)amino]methyl]piperidin-1-yl]butane-1,2-dione is sourced from PubChem (CID 166977964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).