2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid

C26H30N2O4 — CID 166772906

IUPAC2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
SMILESCc1cc(CCNc2ccccc2C(=O)O)c2oc(N3CCC(C)(C)CC3)cc(=O)c2c1
InChIInChI=1S/C26H30N2O4/c1-17-14-18(8-11-27-21-7-5-4-6-19(21)25(30)31)24-20(15-17)22(29)16-23(32-24)28-12-9-26(2,3)10-13-28/h4-7,14-16,27H,8-13H2,1-3H3,(H,30,31)
InChIKeyOUABSEIHITZDGC-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.08
Rot. Bonds6

About 2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid

2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid (PubChem CID 166772906) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
PubChem CID166772906
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
SMILESCc1cc(CCNc2ccccc2C(=O)O)c2oc(N3CCC(C)(C)CC3)cc(=O)c2c1
InChIInChI=1S/C26H30N2O4/c1-17-14-18(8-11-27-21-7-5-4-6-19(21)25(30)31)24-20(15-17)22(29)16-23(32-24)28-12-9-26(2,3)10-13-28/h4-7,14-16,27H,8-13H2,1-3H3,(H,30,31)
InChIKeyOUABSEIHITZDGC-UHFFFAOYSA-N
XLogP5.08
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid (CID 166772906) is 2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid is Cc1cc(CCNc2ccccc2C(=O)O)c2oc(N3CCC(C)(C)CC3)cc(=O)c2c1.
What is the InChIKey of 2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The InChIKey is OUABSEIHITZDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-17-14-18(8-11-27-21-7-5-4-6-19(21)25(30)31)24-20(15-17)22(29)16-23(32-24)28-12-9-26(2,3)10-13-28/h4-7,14-16,27H,8-13H2,1-3H3,(H,30,31).
What are the key properties of 2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid has a molecular weight of 434.54 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 166772906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).