2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid

C23H25F3N2O7 — CID 146060836

IUPAC2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1C(=O)Nc1ccc(N(C)CC2COCCO2)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N2O5.C2HF3O2/c1-14-5-3-4-6-17(14)20(24)22-15-7-8-19(18(11-15)21(25)26)23(2)12-16-13-27-9-10-28-16;3-2(4,5)1(6)7/h3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,24)(H,25,26);(H,6,7)
InChIKeyKWXBYOCDMJIMSE-UHFFFAOYSA-N
MW498.45 g/mol
LogP3.43
Rot. Bonds6

About 2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid

2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060836) has the molecular formula C23H25F3N2O7 and a molecular weight of 498.45 g/mol. Its IUPAC name is 2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146060836
Molecular FormulaC23H25F3N2O7
Molecular Weight498.45 g/mol
Exact Mass498.16
IUPAC Name2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1C(=O)Nc1ccc(N(C)CC2COCCO2)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N2O5.C2HF3O2/c1-14-5-3-4-6-17(14)20(24)22-15-7-8-19(18(11-15)21(25)26)23(2)12-16-13-27-9-10-28-16;3-2(4,5)1(6)7/h3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,24)(H,25,26);(H,6,7)
InChIKeyKWXBYOCDMJIMSE-UHFFFAOYSA-N
XLogP3.43
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060831
2-[[(2S)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(3-methylbenzoyl)amino]benzoic acid
CID 94083671
4-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-3-[(2-methylbenzoyl)amino]benzoic acid
CID 95064029
2-(dipropylamino)-5-[(2-methylbenzoyl)amino]benzoic acid
CID 50807457
5-[(2-methylbenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146060507
2-[butyl(ethyl)amino]-5-[(2-methylbenzoyl)amino]benzoic acid
CID 50807321
2-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 95075708
2-[butyl(methyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060484
5-[(2-methylbenzoyl)amino]-2-morpholin-4-ylbenzoic acid
CID 50807484
5-[(2-chlorobenzoyl)amino]-2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060908
2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060590
2-[methyl(oxolan-2-ylmethyl)amino]-5-(trifluoromethyl)benzoic acid
CID 62702531

Frequently Asked Questions

What is the IUPAC name of 2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146060836) is 2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is Cc1ccccc1C(=O)Nc1ccc(N(C)CC2COCCO2)c(C(=O)O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KWXBYOCDMJIMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5.C2HF3O2/c1-14-5-3-4-6-17(14)20(24)22-15-7-8-19(18(11-15)21(25)26)23(2)12-16-13-27-9-10-28-16;3-2(4,5)1(6)7/h3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,24)(H,25,26);(H,6,7).
What are the key properties of 2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 498.45 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).