2-(N-acetyl-2,4,6-trimethylanilino)-1-(2-carboxyethyl)-2-methylpiperidine-4-carboxylic acid

C21H30N2O5 — CID 67597615

IUPAC2-(N-acetyl-2,4,6-trimethylanilino)-1-(2-carboxyethyl)-2-methylpiperidine-4-carboxylic acid
SMILESCC(=O)N(c1c(C)cc(C)cc1C)C1(C)CC(C(=O)O)CCN1CCC(=O)O
InChIInChI=1S/C21H30N2O5/c1-13-10-14(2)19(15(3)11-13)23(16(4)24)21(5)12-17(20(27)28)6-8-22(21)9-7-18(25)26/h10-11,17H,6-9,12H2,1-5H3,(H,25,26)(H,27,28)
InChIKeyBIDAIMSBRNRITH-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.95
Rot. Bonds6

About 2-(N-acetyl-2,4,6-trimethylanilino)-1-(2-carboxyethyl)-2-methylpiperidine-4-carboxylic acid

2-(N-acetyl-2,4,6-trimethylanilino)-1-(2-carboxyethyl)-2-methylpiperidine-4-carboxylic acid (PubChem CID 67597615) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-(N-acetyl-2,4,6-trimethylanilino)-1-(2-carboxyethyl)-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(N-acetyl-2,4,6-trimethylanilino)-1-(2-carboxyethyl)-2-methylpiperidine-4-carboxylic acid
PubChem CID67597615
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name2-(N-acetyl-2,4,6-trimethylanilino)-1-(2-carboxyethyl)-2-methylpiperidine-4-carboxylic acid
SMILESCC(=O)N(c1c(C)cc(C)cc1C)C1(C)CC(C(=O)O)CCN1CCC(=O)O
InChIInChI=1S/C21H30N2O5/c1-13-10-14(2)19(15(3)11-13)23(16(4)24)21(5)12-17(20(27)28)6-8-22(21)9-7-18(25)26/h10-11,17H,6-9,12H2,1-5H3,(H,25,26)(H,27,28)
InChIKeyBIDAIMSBRNRITH-UHFFFAOYSA-N
XLogP2.95
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(N-acetyl-2,4-dimethylanilino)piperidin-1-yl]propanoic acid
CID 140969557
3-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propanoic acid
CID 136526221
1-acetyl-2-methyl-2-[[2-(2,4,6-trimethylphenyl)acetyl]amino]piperidine-4-carboxylic acid
CID 54061472
3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoic acid
CID 4741828
1-[2-(dimethylamino)ethyl]-2,2-dimethylpiperidine-4-carboxylic acid
CID 117020325
1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 120533845
1-[2-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxylic acid
CID 82485246
N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 113169937
1-[2-[methyl-[2-(2,4,6-trimethylphenyl)acetyl]amino]acetyl]piperidine-4-carboxylic acid
CID 120525461
3-(N-ethyl-2,4,6-trimethylanilino)propanoic acid
CID 82318767
hexanoic acid;1-methylpiperidine-4-carboxylic acid
CID 159741110
1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904700

Frequently Asked Questions

What is the IUPAC name of 2-(N-acetyl-2,4,6-trimethylanilino)-1-(2-carboxyethyl)-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 2-(N-acetyl-2,4,6-trimethylanilino)-1-(2-carboxyethyl)-2-methylpiperidine-4-carboxylic acid (CID 67597615) is 2-(N-acetyl-2,4,6-trimethylanilino)-1-(2-carboxyethyl)-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 2-(N-acetyl-2,4,6-trimethylanilino)-1-(2-carboxyethyl)-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 2-(N-acetyl-2,4,6-trimethylanilino)-1-(2-carboxyethyl)-2-methylpiperidine-4-carboxylic acid is CC(=O)N(c1c(C)cc(C)cc1C)C1(C)CC(C(=O)O)CCN1CCC(=O)O.
What is the InChIKey of 2-(N-acetyl-2,4,6-trimethylanilino)-1-(2-carboxyethyl)-2-methylpiperidine-4-carboxylic acid?
The InChIKey is BIDAIMSBRNRITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-13-10-14(2)19(15(3)11-13)23(16(4)24)21(5)12-17(20(27)28)6-8-22(21)9-7-18(25)26/h10-11,17H,6-9,12H2,1-5H3,(H,25,26)(H,27,28).
What are the key properties of 2-(N-acetyl-2,4,6-trimethylanilino)-1-(2-carboxyethyl)-2-methylpiperidine-4-carboxylic acid?
2-(N-acetyl-2,4,6-trimethylanilino)-1-(2-carboxyethyl)-2-methylpiperidine-4-carboxylic acid has a molecular weight of 390.48 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-acetyl-2,4,6-trimethylanilino)-1-(2-carboxyethyl)-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 67597615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).