3-methyl-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-4-oxobutanoic acid

C13H24N2O3 — CID 115164651

IUPAC3-methyl-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)N(C)CC1CCN(C)CC1
InChIInChI=1S/C13H24N2O3/c1-10(8-12(16)17)13(18)15(3)9-11-4-6-14(2)7-5-11/h10-11H,4-9H2,1-3H3,(H,16,17)
InChIKeyARHRNTSAXOOQBH-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.90
Rot. Bonds5

About 3-methyl-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-4-oxobutanoic acid

3-methyl-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-4-oxobutanoic acid (PubChem CID 115164651) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-methyl-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-methyl-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-4-oxobutanoic acid
PubChem CID115164651
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3-methyl-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)N(C)CC1CCN(C)CC1
InChIInChI=1S/C13H24N2O3/c1-10(8-12(16)17)13(18)15(3)9-11-4-6-14(2)7-5-11/h10-11H,4-9H2,1-3H3,(H,16,17)
InChIKeyARHRNTSAXOOQBH-UHFFFAOYSA-N
XLogP0.90
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-methyl-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid
CID 115164653
3-amino-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid
CID 64894600
(2R)-4-methyl-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]pentanoic acid
CID 63234972
2-amino-N,3,3-trimethyl-N-[(1-methylpiperidin-4-yl)methyl]butanamide
CID 76988468
(2R)-2-amino-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
CID 78928409
4-amino-N,3-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]butanamide
CID 81079366
(2S)-4-hydroxy-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]butanoic acid
CID 107827740
2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]butanoic acid
CID 115186041
2-(3-aminocyclohexyl)-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]propanamide
CID 106592894
3-methyl-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]butanoic acid
CID 64701683
2-cyclopropyl-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]acetic acid
CID 63235139
2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]butanoic acid
CID 63236412

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-methyl-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-4-oxobutanoic acid (CID 115164651) is 3-methyl-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-methyl-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-methyl-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-4-oxobutanoic acid is CC(CC(=O)O)C(=O)N(C)CC1CCN(C)CC1.
What is the InChIKey of 3-methyl-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-4-oxobutanoic acid?
The InChIKey is ARHRNTSAXOOQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-10(8-12(16)17)13(18)15(3)9-11-4-6-14(2)7-5-11/h10-11H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 3-methyl-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-4-oxobutanoic acid?
3-methyl-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-4-oxobutanoic acid has a molecular weight of 256.35 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 115164651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).