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

C16H29N3O2 — CID 162779609

IUPAC3-methyl-1-[2-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidin-1-yl]butane-1,2-dione
SMILESCC(C)C(=O)C(=O)N1CCCC1CNC1CCN(C)CC1
InChIInChI=1S/C16H29N3O2/c1-12(2)15(20)16(21)19-8-4-5-14(19)11-17-13-6-9-18(3)10-7-13/h12-14,17H,4-11H2,1-3H3
InChIKeyLOYCJZYEQNGMKD-UHFFFAOYSA-N
MW295.43 g/mol
LogP0.89
Rot. Bonds5

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

3-methyl-1-[2-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidin-1-yl]butane-1,2-dione (PubChem CID 162779609) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 3-methyl-1-[2-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidin-1-yl]butane-1,2-dione.

Molecular Properties

Compound Name3-methyl-1-[2-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidin-1-yl]butane-1,2-dione
PubChem CID162779609
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name3-methyl-1-[2-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidin-1-yl]butane-1,2-dione
SMILESCC(C)C(=O)C(=O)N1CCCC1CNC1CCN(C)CC1
InChIInChI=1S/C16H29N3O2/c1-12(2)15(20)16(21)19-8-4-5-14(19)11-17-13-6-9-18(3)10-7-13/h12-14,17H,4-11H2,1-3H3
InChIKeyLOYCJZYEQNGMKD-UHFFFAOYSA-N
XLogP0.89
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 ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methyl-1-[2-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidin-1-yl]butane-1,2-dione with MolForge

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Related Compounds

1-[2-[[(1-methylpiperidin-4-yl)amino]methyl]piperidin-1-yl]butane-1,2-dione
CID 166977964
3-methyl-1-[2-[2-(1-methylpiperidin-4-yl)ethyl]piperidin-1-yl]butane-1,2-dione
CID 167680940
tert-butyl 2-[[(1-methylpyrrolidin-3-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 103748317
2-[(cyclopentylamino)methyl]pyrrolidine-1-carbothioic S-acid
CID 142941248
N-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylazepan-4-amine
CID 65071094
1-[2-[[(1-acetylpyrrolidin-2-yl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 90723463
2-hydroxy-N-(1-methylpiperidin-4-yl)propanamide
CID 115140450
tert-butyl 2-[(cyclooctylamino)methyl]pyrrolidine-1-carboxylate
CID 106636324
4-[(1-methylpyrrolidin-2-yl)methylamino]piperidine-1-carboxamide
CID 103778909
tert-butyl 2-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 106636999
2-[(1-methylazepan-4-yl)amino]ethylurea
CID 83111293
3-[(1-methylpiperidin-4-yl)amino]propanamide
CID 43373494

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidin-1-yl]butane-1,2-dione?
The IUPAC name of 3-methyl-1-[2-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidin-1-yl]butane-1,2-dione (CID 162779609) is 3-methyl-1-[2-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidin-1-yl]butane-1,2-dione.
What is the SMILES notation for 3-methyl-1-[2-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidin-1-yl]butane-1,2-dione?
The canonical SMILES for 3-methyl-1-[2-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidin-1-yl]butane-1,2-dione is CC(C)C(=O)C(=O)N1CCCC1CNC1CCN(C)CC1.
What is the InChIKey of 3-methyl-1-[2-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidin-1-yl]butane-1,2-dione?
The InChIKey is LOYCJZYEQNGMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-12(2)15(20)16(21)19-8-4-5-14(19)11-17-13-6-9-18(3)10-7-13/h12-14,17H,4-11H2,1-3H3.
What are the key properties of 3-methyl-1-[2-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidin-1-yl]butane-1,2-dione?
3-methyl-1-[2-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidin-1-yl]butane-1,2-dione has a molecular weight of 295.43 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidin-1-yl]butane-1,2-dione is sourced from PubChem (CID 162779609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).