2-(methylamino)-3-[methyl-[2-(1-methylpiperidin-3-yl)ethyl]amino]propanoic acid

C13H27N3O2 — CID 115256304

IUPAC2-(methylamino)-3-[methyl-[2-(1-methylpiperidin-3-yl)ethyl]amino]propanoic acid
SMILESCNC(CN(C)CCC1CCCN(C)C1)C(=O)O
InChIInChI=1S/C13H27N3O2/c1-14-12(13(17)18)10-16(3)8-6-11-5-4-7-15(2)9-11/h11-12,14H,4-10H2,1-3H3,(H,17,18)
InChIKeyWOLQEJIQFAPDOB-UHFFFAOYSA-N
MW257.38 g/mol
LogP0.32
Rot. Bonds7

About 2-(methylamino)-3-[methyl-[2-(1-methylpiperidin-3-yl)ethyl]amino]propanoic acid

2-(methylamino)-3-[methyl-[2-(1-methylpiperidin-3-yl)ethyl]amino]propanoic acid (PubChem CID 115256304) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-(methylamino)-3-[methyl-[2-(1-methylpiperidin-3-yl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(methylamino)-3-[methyl-[2-(1-methylpiperidin-3-yl)ethyl]amino]propanoic acid
PubChem CID115256304
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Name2-(methylamino)-3-[methyl-[2-(1-methylpiperidin-3-yl)ethyl]amino]propanoic acid
SMILESCNC(CN(C)CCC1CCCN(C)C1)C(=O)O
InChIInChI=1S/C13H27N3O2/c1-14-12(13(17)18)10-16(3)8-6-11-5-4-7-15(2)9-11/h11-12,14H,4-10H2,1-3H3,(H,17,18)
InChIKeyWOLQEJIQFAPDOB-UHFFFAOYSA-N
XLogP0.32
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-cyclobutylethyl(methyl)amino]-2-(methylamino)propanoic acid
CID 115256306
2-methyl-3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]propanoic acid
CID 115219639
[methyl-[2-(1-methylpiperidin-3-yl)ethyl]amino]methanol
CID 115229573
3-amino-4-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]butanoic acid
CID 115241889
2-[[methyl-[(1-methylpiperidin-3-yl)methyl]amino]methyl]butanoic acid
CID 115250032
2-(methylamino)-3-[methyl(oxan-4-ylmethyl)amino]propanoic acid
CID 63711106
2-(ethylamino)-3-(1-methylpiperidin-3-yl)propanoic acid
CID 83983014
N-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]propan-2-amine
CID 117044255
2-[[methyl-[2-(1-methylpiperidin-4-yl)ethyl]amino]methyl]butanoic acid
CID 115250133
N-methyl-N-[[1-(methylaminomethyl)cyclopropyl]methyl]-2-(1-methylpiperidin-3-yl)ethanamine
CID 115244956
2-[methyl-[2-(1-methylpiperidin-3-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 115165465
1-N,2-dimethyl-1-N-[2-(1-methylpiperidin-3-yl)ethyl]propane-1,2-diamine
CID 115136320

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-[methyl-[2-(1-methylpiperidin-3-yl)ethyl]amino]propanoic acid?
The IUPAC name of 2-(methylamino)-3-[methyl-[2-(1-methylpiperidin-3-yl)ethyl]amino]propanoic acid (CID 115256304) is 2-(methylamino)-3-[methyl-[2-(1-methylpiperidin-3-yl)ethyl]amino]propanoic acid.
What is the SMILES notation for 2-(methylamino)-3-[methyl-[2-(1-methylpiperidin-3-yl)ethyl]amino]propanoic acid?
The canonical SMILES for 2-(methylamino)-3-[methyl-[2-(1-methylpiperidin-3-yl)ethyl]amino]propanoic acid is CNC(CN(C)CCC1CCCN(C)C1)C(=O)O.
What is the InChIKey of 2-(methylamino)-3-[methyl-[2-(1-methylpiperidin-3-yl)ethyl]amino]propanoic acid?
The InChIKey is WOLQEJIQFAPDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-14-12(13(17)18)10-16(3)8-6-11-5-4-7-15(2)9-11/h11-12,14H,4-10H2,1-3H3,(H,17,18).
What are the key properties of 2-(methylamino)-3-[methyl-[2-(1-methylpiperidin-3-yl)ethyl]amino]propanoic acid?
2-(methylamino)-3-[methyl-[2-(1-methylpiperidin-3-yl)ethyl]amino]propanoic acid has a molecular weight of 257.38 g/mol, XLogP of 0.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-[methyl-[2-(1-methylpiperidin-3-yl)ethyl]amino]propanoic acid is sourced from PubChem (CID 115256304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).