3-[[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoic acid

C22H27N3O3 — CID 122028519

IUPAC3-[[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoic acid
SMILESCc1cccc(C)c1NC(=O)CN1CCN(Cc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C22H27N3O3/c1-16-5-3-6-17(2)21(16)23-20(26)15-25-11-9-24(10-12-25)14-18-7-4-8-19(13-18)22(27)28/h3-8,13H,9-12,14-15H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyFFIXMICRKBOPQQ-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.76
Rot. Bonds6

About 3-[[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoic acid

3-[[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoic acid (PubChem CID 122028519) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-[[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoic acid
PubChem CID122028519
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name3-[[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoic acid
SMILESCc1cccc(C)c1NC(=O)CN1CCN(Cc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C22H27N3O3/c1-16-5-3-6-17(2)21(16)23-20(26)15-25-11-9-24(10-12-25)14-18-7-4-8-19(13-18)22(27)28/h3-8,13H,9-12,14-15H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyFFIXMICRKBOPQQ-UHFFFAOYSA-N
XLogP2.76
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236
methyl 3-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoate
CID 9435369
N-(2,6-diethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9266469
2-(4-benzylpiperazin-1-yl)-N-(2,6-dichlorophenyl)acetamide
CID 2697466
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
N-(2-hydroxy-6-methylphenyl)-3-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 86783956
3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1-carbonyl]benzamide
CID 46569274
N-(2,4-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9266501
2-[4-[(3-acetyl-2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 33075299
2-(4-butylpiperazin-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 11666629
N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]piperazin-1-yl]acetamide
CID 9435748
N-(2,6-dimethylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]acetamide
CID 34731939

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoic acid (CID 122028519) is 3-[[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoic acid is Cc1cccc(C)c1NC(=O)CN1CCN(Cc2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoic acid?
The InChIKey is FFIXMICRKBOPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-16-5-3-6-17(2)21(16)23-20(26)15-25-11-9-24(10-12-25)14-18-7-4-8-19(13-18)22(27)28/h3-8,13H,9-12,14-15H2,1-2H3,(H,23,26)(H,27,28).
What are the key properties of 3-[[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoic acid?
3-[[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoic acid has a molecular weight of 381.48 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122028519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).