5-methyl-1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-3-carboxylic acid

C21H31N3O3 — CID 122121188

IUPAC5-methyl-1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-3-carboxylic acid
SMILESCc1ccccc1CN1CCN(C(=O)CN2CC(C)CC(C(=O)O)C2)CC1
InChIInChI=1S/C21H31N3O3/c1-16-11-19(21(26)27)14-23(12-16)15-20(25)24-9-7-22(8-10-24)13-18-6-4-3-5-17(18)2/h3-6,16,19H,7-15H2,1-2H3,(H,26,27)
InChIKeyDATRDUIYFPYNKP-UHFFFAOYSA-N
MW373.50 g/mol
LogP1.68
Rot. Bonds5

About 5-methyl-1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-3-carboxylic acid

5-methyl-1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-3-carboxylic acid (PubChem CID 122121188) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 5-methyl-1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-3-carboxylic acid
PubChem CID122121188
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name5-methyl-1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-3-carboxylic acid
SMILESCc1ccccc1CN1CCN(C(=O)CN2CC(C)CC(C(=O)O)C2)CC1
InChIInChI=1S/C21H31N3O3/c1-16-11-19(21(26)27)14-23(12-16)15-20(25)24-9-7-22(8-10-24)13-18-6-4-3-5-17(18)2/h3-6,16,19H,7-15H2,1-2H3,(H,26,27)
InChIKeyDATRDUIYFPYNKP-UHFFFAOYSA-N
XLogP1.68
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-methyl-1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
CID 122121783
5-methyl-1-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122122094
2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 111123249
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 111442669
1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]ethanone
CID 55494144
2-[3-(methylamino)piperidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 119920308
2-[4-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 95788061
2-(methylamino)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 120703329
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55573054
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102
4-[2-(3,5-dimethylpiperidin-1-yl)acetyl]-N-phenylpiperazine-1-carboxamide
CID 18093895
3-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 70770021

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-3-carboxylic acid (CID 122121188) is 5-methyl-1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-3-carboxylic acid is Cc1ccccc1CN1CCN(C(=O)CN2CC(C)CC(C(=O)O)C2)CC1.
What is the InChIKey of 5-methyl-1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-3-carboxylic acid?
The InChIKey is DATRDUIYFPYNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-16-11-19(21(26)27)14-23(12-16)15-20(25)24-9-7-22(8-10-24)13-18-6-4-3-5-17(18)2/h3-6,16,19H,7-15H2,1-2H3,(H,26,27).
What are the key properties of 5-methyl-1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-3-carboxylic acid?
5-methyl-1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-3-carboxylic acid has a molecular weight of 373.50 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122121188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).