2-[3-methyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenoxy]acetic acid

C25H31N3O6 — CID 54175629

IUPAC2-[3-methyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1NC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C25H31N3O6/c1-17-15-20(33-16-22(29)30)9-10-21(17)26-23(31)18-5-7-19(8-6-18)27-11-13-28(14-12-27)24(32)34-25(2,3)4/h5-10,15H,11-14,16H2,1-4H3,(H,26,31)(H,29,30)
InChIKeyOYDGUIJYMGPDSF-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.77
Rot. Bonds6

About 2-[3-methyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenoxy]acetic acid

2-[3-methyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenoxy]acetic acid (PubChem CID 54175629) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is 2-[3-methyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenoxy]acetic acid
PubChem CID54175629
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Name2-[3-methyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1NC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C25H31N3O6/c1-17-15-20(33-16-22(29)30)9-10-21(17)26-23(31)18-5-7-19(8-6-18)27-11-13-28(14-12-27)24(32)34-25(2,3)4/h5-10,15H,11-14,16H2,1-4H3,(H,26,31)(H,29,30)
InChIKeyOYDGUIJYMGPDSF-UHFFFAOYSA-N
XLogP3.77
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenoxy]acetic acid?
The IUPAC name of 2-[3-methyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenoxy]acetic acid (CID 54175629) is 2-[3-methyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-methyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenoxy]acetic acid?
The canonical SMILES for 2-[3-methyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenoxy]acetic acid is Cc1cc(OCC(=O)O)ccc1NC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of 2-[3-methyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenoxy]acetic acid?
The InChIKey is OYDGUIJYMGPDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-17-15-20(33-16-22(29)30)9-10-21(17)26-23(31)18-5-7-19(8-6-18)27-11-13-28(14-12-27)24(32)34-25(2,3)4/h5-10,15H,11-14,16H2,1-4H3,(H,26,31)(H,29,30).
What are the key properties of 2-[3-methyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenoxy]acetic acid?
2-[3-methyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenoxy]acetic acid has a molecular weight of 469.54 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 54175629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).