2-[[(2S)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(3-methylbenzoyl)amino]benzoic acid

C21H24N2O5 — CID 94083671

IUPAC2-[[(2S)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(3-methylbenzoyl)amino]benzoic acid
SMILESCc1cccc(C(=O)Nc2ccc(N(C)C[C@H]3COCCO3)c(C(=O)O)c2)c1
InChIInChI=1S/C21H24N2O5/c1-14-4-3-5-15(10-14)20(24)22-16-6-7-19(18(11-16)21(25)26)23(2)12-17-13-27-8-9-28-17/h3-7,10-11,17H,8-9,12-13H2,1-2H3,(H,22,24)(H,25,26)/t17-/m0/s1
InChIKeyLWTOENSJVXDVCB-KRWDZBQOSA-N
MW384.43 g/mol
LogP2.80
Rot. Bonds6

About 2-[[(2S)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(3-methylbenzoyl)amino]benzoic acid

2-[[(2S)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(3-methylbenzoyl)amino]benzoic acid (PubChem CID 94083671) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 2-[[(2S)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(3-methylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[[(2S)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(3-methylbenzoyl)amino]benzoic acid
PubChem CID94083671
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name2-[[(2S)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(3-methylbenzoyl)amino]benzoic acid
SMILESCc1cccc(C(=O)Nc2ccc(N(C)C[C@H]3COCCO3)c(C(=O)O)c2)c1
InChIInChI=1S/C21H24N2O5/c1-14-4-3-5-15(10-14)20(24)22-16-6-7-19(18(11-16)21(25)26)23(2)12-17-13-27-8-9-28-17/h3-7,10-11,17H,8-9,12-13H2,1-2H3,(H,22,24)(H,25,26)/t17-/m0/s1
InChIKeyLWTOENSJVXDVCB-KRWDZBQOSA-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

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-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060836
2-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 95075708
4-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-3-[(2-methylbenzoyl)amino]benzoic acid
CID 95064029
2-[butyl(methyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060484
2-[benzyl(ethyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid
CID 50807406
3-methyl-N-[4-(oxolan-2-ylmethylamino)phenyl]benzamide
CID 112981171
3-(3-acetylphenyl)-1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methylurea
CID 125176934
3-methyl-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17362725
3-methyl-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17205629
5-[(3-methylbenzoyl)amino]-2-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 146060806
3-methyl-N-[4-methyl-3-[(2-morpholin-4-ylacetyl)amino]phenyl]benzamide
CID 143219426

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(3-methylbenzoyl)amino]benzoic acid?
The IUPAC name of 2-[[(2S)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(3-methylbenzoyl)amino]benzoic acid (CID 94083671) is 2-[[(2S)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(3-methylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 2-[[(2S)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(3-methylbenzoyl)amino]benzoic acid?
The canonical SMILES for 2-[[(2S)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(3-methylbenzoyl)amino]benzoic acid is Cc1cccc(C(=O)Nc2ccc(N(C)C[C@H]3COCCO3)c(C(=O)O)c2)c1.
What is the InChIKey of 2-[[(2S)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(3-methylbenzoyl)amino]benzoic acid?
The InChIKey is LWTOENSJVXDVCB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-14-4-3-5-15(10-14)20(24)22-16-6-7-19(18(11-16)21(25)26)23(2)12-17-13-27-8-9-28-17/h3-7,10-11,17H,8-9,12-13H2,1-2H3,(H,22,24)(H,25,26)/t17-/m0/s1.
What are the key properties of 2-[[(2S)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(3-methylbenzoyl)amino]benzoic acid?
2-[[(2S)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(3-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 2-[[(2S)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(3-methylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 94083671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).