4-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-3-[(2-methylbenzoyl)amino]benzoic acid

C21H24N2O5 — CID 95064029

IUPAC4-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-3-[(2-methylbenzoyl)amino]benzoic acid
SMILESCc1ccccc1C(=O)Nc1cc(C(=O)O)ccc1N(C)C[C@@H]1COCCO1
InChIInChI=1S/C21H24N2O5/c1-14-5-3-4-6-17(14)20(24)22-18-11-15(21(25)26)7-8-19(18)23(2)12-16-13-27-9-10-28-16/h3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,24)(H,25,26)/t16-/m1/s1
InChIKeyBIIYEUZYPATWPY-MRXNPFEDSA-N
MW384.43 g/mol
LogP2.80
Rot. Bonds6

About 4-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-3-[(2-methylbenzoyl)amino]benzoic acid

4-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-3-[(2-methylbenzoyl)amino]benzoic acid (PubChem CID 95064029) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 4-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-3-[(2-methylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-3-[(2-methylbenzoyl)amino]benzoic acid
PubChem CID95064029
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name4-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-3-[(2-methylbenzoyl)amino]benzoic acid
SMILESCc1ccccc1C(=O)Nc1cc(C(=O)O)ccc1N(C)C[C@@H]1COCCO1
InChIInChI=1S/C21H24N2O5/c1-14-5-3-4-6-17(14)20(24)22-18-11-15(21(25)26)7-8-19(18)23(2)12-16-13-27-9-10-28-16/h3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,24)(H,25,26)/t16-/m1/s1
InChIKeyBIIYEUZYPATWPY-MRXNPFEDSA-N
XLogP2.80
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060836
2-[[(2S)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(3-methylbenzoyl)amino]benzoic acid
CID 94083671
2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060831
2-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 95075708
3-[(2-methylbenzoyl)amino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 146053623
4-(1,4-dioxan-2-ylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61209023
3-benzamido-4-[benzyl(methyl)amino]benzoic acid
CID 53053003
3-[(2-chlorobenzoyl)amino]-4-(diethylamino)benzoic acid
CID 53052827
4-[benzyl(methyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid
CID 53052954
N-(1,4-dioxan-2-ylmethyl)-2,4-dimethylbenzamide;ethane
CID 178150014
4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[(2-methylbenzoyl)amino]benzoic acid
CID 46285303
4-[(2-methylbenzoyl)amino]benzoic acid
CID 11615814

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-3-[(2-methylbenzoyl)amino]benzoic acid?
The IUPAC name of 4-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-3-[(2-methylbenzoyl)amino]benzoic acid (CID 95064029) is 4-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-3-[(2-methylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 4-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-3-[(2-methylbenzoyl)amino]benzoic acid?
The canonical SMILES for 4-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-3-[(2-methylbenzoyl)amino]benzoic acid is Cc1ccccc1C(=O)Nc1cc(C(=O)O)ccc1N(C)C[C@@H]1COCCO1.
What is the InChIKey of 4-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-3-[(2-methylbenzoyl)amino]benzoic acid?
The InChIKey is BIIYEUZYPATWPY-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-14-5-3-4-6-17(14)20(24)22-18-11-15(21(25)26)7-8-19(18)23(2)12-16-13-27-9-10-28-16/h3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,24)(H,25,26)/t16-/m1/s1.
What are the key properties of 4-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-3-[(2-methylbenzoyl)amino]benzoic acid?
4-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-3-[(2-methylbenzoyl)amino]benzoic acid has a molecular weight of 384.43 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-3-[(2-methylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 95064029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).