1-[2-(dimethylamino)acetyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid

C17H24N2O4 — CID 56905537

IUPAC1-[2-(dimethylamino)acetyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
SMILESCc1ccccc1OC1(C(=O)O)CCN(C(=O)CN(C)C)CC1
InChIInChI=1S/C17H24N2O4/c1-13-6-4-5-7-14(13)23-17(16(21)22)8-10-19(11-9-17)15(20)12-18(2)3/h4-7H,8-12H2,1-3H3,(H,21,22)
InChIKeyZDBYUCROLOCPKL-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.38
Rot. Bonds5

About 1-[2-(dimethylamino)acetyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid

1-[2-(dimethylamino)acetyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid (PubChem CID 56905537) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-[2-(dimethylamino)acetyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(dimethylamino)acetyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
PubChem CID56905537
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name1-[2-(dimethylamino)acetyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
SMILESCc1ccccc1OC1(C(=O)O)CCN(C(=O)CN(C)C)CC1
InChIInChI=1S/C17H24N2O4/c1-13-6-4-5-7-14(13)23-17(16(21)22)8-10-19(11-9-17)15(20)12-18(2)3/h4-7H,8-12H2,1-3H3,(H,21,22)
InChIKeyZDBYUCROLOCPKL-UHFFFAOYSA-N
XLogP1.38
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(furan-2-yl)propanoyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
CID 56886349
4-(2-methylphenoxy)-1-(pyridine-4-carbonyl)piperidine-4-carboxylic acid
CID 56901351
4-(2-methylphenoxy)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 56907332
4-(2-methylphenoxy)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidine-4-carboxylic acid
CID 95867518
4-(2-methylphenoxy)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidine-4-carboxylic acid
CID 95862242
4-(2-methylphenoxy)-1-(oxolane-2-carbonyl)piperidine-4-carboxylic acid
CID 56889702
4-(4-fluoro-2-methylphenoxy)-1-(2-methoxyacetyl)piperidine-4-carboxylic acid
CID 56882480
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
CID 95896346
1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
CID 70718212
1-(3-cyclopropylpropanoyl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
CID 56894387
N,N-dimethyl-1-(2-methylphenoxy)cyclopentane-1-carboxamide
CID 59117166
1-[2-[methyl-[4-(2-methylphenoxy)butanoyl]amino]acetyl]piperidine-4-carboxylic acid
CID 119236349

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)acetyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(dimethylamino)acetyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid (CID 56905537) is 1-[2-(dimethylamino)acetyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(dimethylamino)acetyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(dimethylamino)acetyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid is Cc1ccccc1OC1(C(=O)O)CCN(C(=O)CN(C)C)CC1.
What is the InChIKey of 1-[2-(dimethylamino)acetyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid?
The InChIKey is ZDBYUCROLOCPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-13-6-4-5-7-14(13)23-17(16(21)22)8-10-19(11-9-17)15(20)12-18(2)3/h4-7H,8-12H2,1-3H3,(H,21,22).
What are the key properties of 1-[2-(dimethylamino)acetyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid?
1-[2-(dimethylamino)acetyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid has a molecular weight of 320.39 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)acetyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid is sourced from PubChem (CID 56905537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).