2-[1-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid

C23H26N2O5 — CID 175509402

IUPAC2-[1-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(NCC(C)(C)O)cc(=O)c2c1
InChIInChI=1S/C23H26N2O5/c1-13-9-16(14(2)25-18-8-6-5-7-15(18)22(27)28)21-17(10-13)19(26)11-20(30-21)24-12-23(3,4)29/h5-11,14,24-25,29H,12H2,1-4H3,(H,27,28)
InChIKeyUUOFKVZJXSIPTI-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.16
Rot. Bonds7

About 2-[1-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid

2-[1-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid (PubChem CID 175509402) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[1-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
PubChem CID175509402
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name2-[1-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(NCC(C)(C)O)cc(=O)c2c1
InChIInChI=1S/C23H26N2O5/c1-13-9-16(14(2)25-18-8-6-5-7-15(18)22(27)28)21-17(10-13)19(26)11-20(30-21)24-12-23(3,4)29/h5-11,14,24-25,29H,12H2,1-4H3,(H,27,28)
InChIKeyUUOFKVZJXSIPTI-UHFFFAOYSA-N
XLogP4.16
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[1-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid with MolForge

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Related Compounds

2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]benzoic acid
CID 170694703
2-[1-(6-methyl-4-oxo-2-pyrimidin-2-ylchromen-8-yl)ethylamino]benzoic acid
CID 166111755
2-[1-[2-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111250
2-[1-[6-methyl-4-oxo-2-(triazol-2-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166111528
2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111045
2-[1-(6-methyl-4-oxo-2-pyrrolo[1,2-a]pyrazin-1-ylchromen-8-yl)ethylamino]benzoic acid
CID 166146762
2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876446
2-[1-[6-methyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166111769
2-[1-(2-furo[2,3-c]pyridin-2-yl-6-methyl-4-oxochromen-8-yl)ethylamino]benzoic acid
CID 166146519
2-[[(1R)-1-[2-(3-cyanoazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876758
2-[1-[6-methyl-4-oxo-2-(2-phenyl-1,3-thiazol-5-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166589503
2-[1-(6-methyl-4-oxo-2-pyrazolo[4,5-b]pyridin-1-ylchromen-8-yl)ethylamino]benzoic acid
CID 166147013

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid (CID 175509402) is 2-[1-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(NCC(C)(C)O)cc(=O)c2c1.
What is the InChIKey of 2-[1-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The InChIKey is UUOFKVZJXSIPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-13-9-16(14(2)25-18-8-6-5-7-15(18)22(27)28)21-17(10-13)19(26)11-20(30-21)24-12-23(3,4)29/h5-11,14,24-25,29H,12H2,1-4H3,(H,27,28).
What are the key properties of 2-[1-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
2-[1-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid has a molecular weight of 410.47 g/mol, XLogP of 4.16, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 175509402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).