3-[1-[(3,4-dimethylphenyl)methyl]piperidin-2-yl]-2-(methylamino)propanoic acid

C18H28N2O2 — CID 83982404

IUPAC3-[1-[(3,4-dimethylphenyl)methyl]piperidin-2-yl]-2-(methylamino)propanoic acid
SMILESCNC(CC1CCCCN1Cc1ccc(C)c(C)c1)C(=O)O
InChIInChI=1S/C18H28N2O2/c1-13-7-8-15(10-14(13)2)12-20-9-5-4-6-16(20)11-17(19-3)18(21)22/h7-8,10,16-17,19H,4-6,9,11-12H2,1-3H3,(H,21,22)
InChIKeyXFIIERHKZYXNBM-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.72
Rot. Bonds6

About 3-[1-[(3,4-dimethylphenyl)methyl]piperidin-2-yl]-2-(methylamino)propanoic acid

3-[1-[(3,4-dimethylphenyl)methyl]piperidin-2-yl]-2-(methylamino)propanoic acid (PubChem CID 83982404) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 3-[1-[(3,4-dimethylphenyl)methyl]piperidin-2-yl]-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-[1-[(3,4-dimethylphenyl)methyl]piperidin-2-yl]-2-(methylamino)propanoic acid
PubChem CID83982404
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name3-[1-[(3,4-dimethylphenyl)methyl]piperidin-2-yl]-2-(methylamino)propanoic acid
SMILESCNC(CC1CCCCN1Cc1ccc(C)c(C)c1)C(=O)O
InChIInChI=1S/C18H28N2O2/c1-13-7-8-15(10-14(13)2)12-20-9-5-4-6-16(20)11-17(19-3)18(21)22/h7-8,10,16-17,19H,4-6,9,11-12H2,1-3H3,(H,21,22)
InChIKeyXFIIERHKZYXNBM-UHFFFAOYSA-N
XLogP2.72
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3,4-dimethylphenyl)methyl]piperidin-2-yl]-2-(methylamino)propanoic acid?
The IUPAC name of 3-[1-[(3,4-dimethylphenyl)methyl]piperidin-2-yl]-2-(methylamino)propanoic acid (CID 83982404) is 3-[1-[(3,4-dimethylphenyl)methyl]piperidin-2-yl]-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-[1-[(3,4-dimethylphenyl)methyl]piperidin-2-yl]-2-(methylamino)propanoic acid?
The canonical SMILES for 3-[1-[(3,4-dimethylphenyl)methyl]piperidin-2-yl]-2-(methylamino)propanoic acid is CNC(CC1CCCCN1Cc1ccc(C)c(C)c1)C(=O)O.
What is the InChIKey of 3-[1-[(3,4-dimethylphenyl)methyl]piperidin-2-yl]-2-(methylamino)propanoic acid?
The InChIKey is XFIIERHKZYXNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-13-7-8-15(10-14(13)2)12-20-9-5-4-6-16(20)11-17(19-3)18(21)22/h7-8,10,16-17,19H,4-6,9,11-12H2,1-3H3,(H,21,22).
What are the key properties of 3-[1-[(3,4-dimethylphenyl)methyl]piperidin-2-yl]-2-(methylamino)propanoic acid?
3-[1-[(3,4-dimethylphenyl)methyl]piperidin-2-yl]-2-(methylamino)propanoic acid has a molecular weight of 304.43 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3,4-dimethylphenyl)methyl]piperidin-2-yl]-2-(methylamino)propanoic acid is sourced from PubChem (CID 83982404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).