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'}

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

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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
2-[(cyclopentylamino)methyl]pyrrolidine-1-carbothioic S-acid
CID 142941248
N,N-dimethyl-4-[(1-methylpiperidin-2-yl)methylamino]piperidine-1-carboxamide
CID 83262363
N-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylazepan-4-amine
CID 65071094
tert-butyl 2-[[(1-methylpyrrolidin-3-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 103748317
2-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 119926286
tert-butyl 2-[(cyclooctylamino)methyl]pyrrolidine-1-carboxylate
CID 106636324
3-(cyclopropylamino)-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 60843505
tert-butyl 2-[[(4,4-dimethylcyclohexyl)amino]methyl]piperidine-1-carboxylate
CID 106633982
3-[(1-methylpiperidin-4-yl)amino]propanamide
CID 43373494
2-methoxy-1-[4-[(1-methylpiperidin-2-yl)methylamino]piperidin-1-yl]ethanone
CID 62659613
1-[2-[[(1-acetylpyrrolidin-2-yl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 90723463

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).