1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylic acid

C16H21ClN2O3 — CID 82026146

IUPAC1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylic acid
SMILESCc1cc(C)c(NC(=O)CN2CCCC(C(=O)O)C2)c(Cl)c1
InChIInChI=1S/C16H21ClN2O3/c1-10-6-11(2)15(13(17)7-10)18-14(20)9-19-5-3-4-12(8-19)16(21)22/h6-7,12H,3-5,8-9H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyUITJBSYCRNCXCQ-UHFFFAOYSA-N
MW324.81 g/mol
LogP2.69
Rot. Bonds4

About 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylic acid

1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylic acid (PubChem CID 82026146) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylic acid
PubChem CID82026146
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Name1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylic acid
SMILESCc1cc(C)c(NC(=O)CN2CCCC(C(=O)O)C2)c(Cl)c1
InChIInChI=1S/C16H21ClN2O3/c1-10-6-11(2)15(13(17)7-10)18-14(20)9-19-5-3-4-12(8-19)16(21)22/h6-7,12H,3-5,8-9H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyUITJBSYCRNCXCQ-UHFFFAOYSA-N
XLogP2.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 16554662
N-(2-aminoethyl)-1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxamide
CID 119917202
1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904700
2-[3-(aminomethyl)piperidin-1-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide;hydrochloride
CID 119915863
2-[3-(1-aminoethyl)piperidin-1-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide;hydrochloride
CID 119925776
2-[(3S)-3-methylpiperidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 2681954
2-[(3R)-3-aminopiperidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 102977555
N-(2-chloro-4,6-dimethylphenyl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 8583041
N-(2-chloro-4,6-dimethylphenyl)-2-(1,4-diazepan-1-yl)acetamide;hydrochloride
CID 119906736
1-[2-(4-amino-2-methylanilino)-2-oxoethyl]piperidine-3-carboxylic acid
CID 82026228
ethyl 4-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 8931888
1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909298

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylic acid (CID 82026146) is 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylic acid is Cc1cc(C)c(NC(=O)CN2CCCC(C(=O)O)C2)c(Cl)c1.
What is the InChIKey of 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylic acid?
The InChIKey is UITJBSYCRNCXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-10-6-11(2)15(13(17)7-10)18-14(20)9-19-5-3-4-12(8-19)16(21)22/h6-7,12H,3-5,8-9H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylic acid?
1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylic acid has a molecular weight of 324.81 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 82026146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).