[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C25H23NO5 — CID 7861450

IUPAC[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCc1ccc(C)c(NC(=O)[C@@H](OC(=O)[C@@H]2COc3ccccc3O2)c2ccccc2)c1
InChIInChI=1S/C25H23NO5/c1-16-12-13-17(2)19(14-16)26-24(27)23(18-8-4-3-5-9-18)31-25(28)22-15-29-20-10-6-7-11-21(20)30-22/h3-14,22-23H,15H2,1-2H3,(H,26,27)/t22-,23-/m0/s1
InChIKeyPKJIKPPRLYVUDX-GOTSBHOMSA-N
MW417.46 g/mol
LogP4.37
Rot. Bonds5

About [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 7861450) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID7861450
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCc1ccc(C)c(NC(=O)[C@@H](OC(=O)[C@@H]2COc3ccccc3O2)c2ccccc2)c1
InChIInChI=1S/C25H23NO5/c1-16-12-13-17(2)19(14-16)26-24(27)23(18-8-4-3-5-9-18)31-25(28)22-15-29-20-10-6-7-11-21(20)30-22/h3-14,22-23H,15H2,1-2H3,(H,26,27)/t22-,23-/m0/s1
InChIKeyPKJIKPPRLYVUDX-GOTSBHOMSA-N
XLogP4.37
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861454
trans-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 11921020
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]azanium
CID 8513918
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2587755
[(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2126354
(3R)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2672698
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 8978409
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 95580824
[1-(3-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 42901766
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 7486663
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 42963764
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate
CID 46648968

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 7861450) is [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)[C@@H]2COc3ccccc3O2)c2ccccc2)c1.
What is the InChIKey of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is PKJIKPPRLYVUDX-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H23NO5/c1-16-12-13-17(2)19(14-16)26-24(27)23(18-8-4-3-5-9-18)31-25(28)22-15-29-20-10-6-7-11-21(20)30-22/h3-14,22-23H,15H2,1-2H3,(H,26,27)/t22-,23-/m0/s1.
What are the key properties of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 417.46 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 7861450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).