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

C18H32N2O2 — CID 167680940

IUPAC3-methyl-1-[2-[2-(1-methylpiperidin-4-yl)ethyl]piperidin-1-yl]butane-1,2-dione
SMILESCC(C)C(=O)C(=O)N1CCCCC1CCC1CCN(C)CC1
InChIInChI=1S/C18H32N2O2/c1-14(2)17(21)18(22)20-11-5-4-6-16(20)8-7-15-9-12-19(3)13-10-15/h14-16H,4-13H2,1-3H3
InChIKeyVNKOBJCPCPFVON-UHFFFAOYSA-N
MW308.47 g/mol
LogP2.71
Rot. Bonds5

About 3-methyl-1-[2-[2-(1-methylpiperidin-4-yl)ethyl]piperidin-1-yl]butane-1,2-dione

3-methyl-1-[2-[2-(1-methylpiperidin-4-yl)ethyl]piperidin-1-yl]butane-1,2-dione (PubChem CID 167680940) has the molecular formula C18H32N2O2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 3-methyl-1-[2-[2-(1-methylpiperidin-4-yl)ethyl]piperidin-1-yl]butane-1,2-dione.

Molecular Properties

Compound Name3-methyl-1-[2-[2-(1-methylpiperidin-4-yl)ethyl]piperidin-1-yl]butane-1,2-dione
PubChem CID167680940
Molecular FormulaC18H32N2O2
Molecular Weight308.47 g/mol
Exact Mass308.25
IUPAC Name3-methyl-1-[2-[2-(1-methylpiperidin-4-yl)ethyl]piperidin-1-yl]butane-1,2-dione
SMILESCC(C)C(=O)C(=O)N1CCCCC1CCC1CCN(C)CC1
InChIInChI=1S/C18H32N2O2/c1-14(2)17(21)18(22)20-11-5-4-6-16(20)8-7-15-9-12-19(3)13-10-15/h14-16H,4-13H2,1-3H3
InChIKeyVNKOBJCPCPFVON-UHFFFAOYSA-N
XLogP2.71
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-[2-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidin-1-yl]butane-1,2-dione
CID 162779609
1-[2-[2-(4-hydroxycyclohexyl)ethyl]piperidin-1-yl]-2-methylpropan-1-one
CID 163854498
2-methyl-1-[2-[2-(oxan-4-yl)ethyl]piperidin-1-yl]propan-1-one
CID 163992865
2-methyl-1-[2-[2-(oxetan-3-yl)ethyl]piperidin-1-yl]propan-1-one
CID 163969592
1-[2-(2-aminoethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 63755741
1-(azepan-1-yl)-2-[2-(1-methylpiperidin-4-yl)ethylamino]propan-1-one
CID 114515642
(2S)-2-amino-3-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide
CID 103814143
N-[2-[1-(2-methylpropanoyl)piperidin-2-yl]ethyl]methanesulfonamide
CID 61215595
2-amino-3-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide;dihydrochloride
CID 119865894
N-cyclopentyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]acetamide
CID 114515544
1-[2-(2-aminooxyethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 82040224
(2S)-2-amino-1-[2-(2-hydroxyethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 61149140

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-[2-(1-methylpiperidin-4-yl)ethyl]piperidin-1-yl]butane-1,2-dione?
The IUPAC name of 3-methyl-1-[2-[2-(1-methylpiperidin-4-yl)ethyl]piperidin-1-yl]butane-1,2-dione (CID 167680940) is 3-methyl-1-[2-[2-(1-methylpiperidin-4-yl)ethyl]piperidin-1-yl]butane-1,2-dione.
What is the SMILES notation for 3-methyl-1-[2-[2-(1-methylpiperidin-4-yl)ethyl]piperidin-1-yl]butane-1,2-dione?
The canonical SMILES for 3-methyl-1-[2-[2-(1-methylpiperidin-4-yl)ethyl]piperidin-1-yl]butane-1,2-dione is CC(C)C(=O)C(=O)N1CCCCC1CCC1CCN(C)CC1.
What is the InChIKey of 3-methyl-1-[2-[2-(1-methylpiperidin-4-yl)ethyl]piperidin-1-yl]butane-1,2-dione?
The InChIKey is VNKOBJCPCPFVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O2/c1-14(2)17(21)18(22)20-11-5-4-6-16(20)8-7-15-9-12-19(3)13-10-15/h14-16H,4-13H2,1-3H3.
What are the key properties of 3-methyl-1-[2-[2-(1-methylpiperidin-4-yl)ethyl]piperidin-1-yl]butane-1,2-dione?
3-methyl-1-[2-[2-(1-methylpiperidin-4-yl)ethyl]piperidin-1-yl]butane-1,2-dione has a molecular weight of 308.47 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-[2-(1-methylpiperidin-4-yl)ethyl]piperidin-1-yl]butane-1,2-dione is sourced from PubChem (CID 167680940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).