2-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]butanedioic acid

C12H22N2O4 — CID 115144584

IUPAC2-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]butanedioic acid
SMILESCN1CCCC(N(C)CC(CC(=O)O)C(=O)O)C1
InChIInChI=1S/C12H22N2O4/c1-13-5-3-4-10(8-13)14(2)7-9(12(17)18)6-11(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyFXTVRMKLEBAXLR-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.19
Rot. Bonds6

About 2-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]butanedioic acid

2-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]butanedioic acid (PubChem CID 115144584) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]butanedioic acid.

Molecular Properties

Compound Name2-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]butanedioic acid
PubChem CID115144584
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]butanedioic acid
SMILESCN1CCCC(N(C)CC(CC(=O)O)C(=O)O)C1
InChIInChI=1S/C12H22N2O4/c1-13-5-3-4-10(8-13)14(2)7-9(12(17)18)6-11(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyFXTVRMKLEBAXLR-UHFFFAOYSA-N
XLogP0.19
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl-(1-methylpiperidin-3-yl)amino]-1-phenylethanol
CID 62547685
methyl 2-amino-3-[methyl-(1-methylpiperidin-3-yl)amino]propanoate
CID 62545953
2-methyl-3-[methyl-(1-methylpiperidin-3-yl)amino]propanehydrazide
CID 63572438
2-[[methyl-[(1-methylpiperidin-3-yl)methyl]amino]methyl]butanoic acid
CID 115250032
2-methyl-4-[methyl-(1-methylpiperidin-3-yl)amino]-4-oxobutanoic acid
CID 115165054
4-amino-1-[methyl-(1-methylpiperidin-3-yl)amino]butan-2-ol
CID 117039168
3-cyclopropyl-3-[[methyl-(1-methylpiperidin-3-yl)carbamoyl]amino]propanoic acid
CID 82002419
1-methoxy-3-[methyl-(1-methylpiperidin-3-yl)amino]propan-2-ol
CID 63930037
2-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115221459
2-[[(3S)-1-methylpiperidin-3-yl]-propan-2-ylamino]acetic acid
CID 66565594
2-[methyl-[(3R)-1-methylpiperidin-3-yl]amino]ethanol
CID 66565626
3-hydroxy-4-[methyl-(1-methylpiperidin-4-yl)amino]butanoic acid
CID 82776291

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]butanedioic acid?
The IUPAC name of 2-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]butanedioic acid (CID 115144584) is 2-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]butanedioic acid.
What is the SMILES notation for 2-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]butanedioic acid?
The canonical SMILES for 2-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]butanedioic acid is CN1CCCC(N(C)CC(CC(=O)O)C(=O)O)C1.
What is the InChIKey of 2-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]butanedioic acid?
The InChIKey is FXTVRMKLEBAXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-13-5-3-4-10(8-13)14(2)7-9(12(17)18)6-11(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]butanedioic acid?
2-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]butanedioic acid has a molecular weight of 258.32 g/mol, XLogP of 0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]butanedioic acid is sourced from PubChem (CID 115144584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).