2-methyl-5-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]benzoic acid

C20H30N2O5 — CID 166176297

IUPAC2-methyl-5-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]benzoic acid
SMILESCc1ccc(OCCN2CCN(C(=O)OC(C)(C)C)C(C)C2)cc1C(=O)O
InChIInChI=1S/C20H30N2O5/c1-14-6-7-16(12-17(14)18(23)24)26-11-10-21-8-9-22(15(2)13-21)19(25)27-20(3,4)5/h6-7,12,15H,8-11,13H2,1-5H3,(H,23,24)
InChIKeyYRAHYEAWJYDSJM-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.01
Rot. Bonds5

About 2-methyl-5-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]benzoic acid

2-methyl-5-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]benzoic acid (PubChem CID 166176297) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-methyl-5-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]benzoic acid
PubChem CID166176297
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name2-methyl-5-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]benzoic acid
SMILESCc1ccc(OCCN2CCN(C(=O)OC(C)(C)C)C(C)C2)cc1C(=O)O
InChIInChI=1S/C20H30N2O5/c1-14-6-7-16(12-17(14)18(23)24)26-11-10-21-8-9-22(15(2)13-21)19(25)27-20(3,4)5/h6-7,12,15H,8-11,13H2,1-5H3,(H,23,24)
InChIKeyYRAHYEAWJYDSJM-UHFFFAOYSA-N
XLogP3.01
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-5-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid
CID 166176301
2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 70846052
2-methyl-5-(2-morpholin-4-ylethoxy)benzoic acid
CID 82165954
tert-butyl 4-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-2-methylpiperazine-1-carboxylate
CID 171115506
tert-butyl (2R)-4-(3-hydroxypropyl)-2-methylpiperazine-1-carboxylate
CID 95777078
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-methoxycarbonyl-2-methylbenzoic acid
CID 178151016
3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033
tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfanylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
CID 178149905
tert-butyl (2R)-4-(3-ethoxy-3-oxopropyl)-2-methylpiperazine-1-carboxylate
CID 130211602
tert-butyl 4-[2-[4-(2-cyanopropan-2-ylamino)-2-propan-2-ylphenoxy]ethyl]-2-methylpiperazine-1-carboxylate
CID 154945175
2-fluoro-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-6-methylbenzoic acid
CID 178151087
tert-butyl (2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
CID 178150345

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]benzoic acid?
The IUPAC name of 2-methyl-5-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]benzoic acid (CID 166176297) is 2-methyl-5-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]benzoic acid.
What is the SMILES notation for 2-methyl-5-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]benzoic acid?
The canonical SMILES for 2-methyl-5-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]benzoic acid is Cc1ccc(OCCN2CCN(C(=O)OC(C)(C)C)C(C)C2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]benzoic acid?
The InChIKey is YRAHYEAWJYDSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-14-6-7-16(12-17(14)18(23)24)26-11-10-21-8-9-22(15(2)13-21)19(25)27-20(3,4)5/h6-7,12,15H,8-11,13H2,1-5H3,(H,23,24).
What are the key properties of 2-methyl-5-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]benzoic acid?
2-methyl-5-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]benzoic acid has a molecular weight of 378.47 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]benzoic acid is sourced from PubChem (CID 166176297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).