(2R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide

C26H28N2O4 — CID 124738878

IUPAC(2R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide
SMILESCCOc1ccccc1NC(=O)[C@@H](c1ccccc1)N(C)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C26H28N2O4/c1-3-30-22-14-8-7-13-21(22)27-26(29)25(19-11-5-4-6-12-19)28(2)17-20-18-31-23-15-9-10-16-24(23)32-20/h4-16,20,25H,3,17-18H2,1-2H3,(H,27,29)/t20-,25+/m0/s1
InChIKeyRTBCDLOXEBUOGT-NBGIEHNGSA-N
MW432.52 g/mol
LogP4.54
Rot. Bonds8

About (2R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide

(2R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide (PubChem CID 124738878) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is (2R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide
PubChem CID124738878
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name(2R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide
SMILESCCOc1ccccc1NC(=O)[C@@H](c1ccccc1)N(C)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C26H28N2O4/c1-3-30-22-14-8-7-13-21(22)27-26(29)25(19-11-5-4-6-12-19)28(2)17-20-18-31-23-15-9-10-16-24(23)32-20/h4-16,20,25H,3,17-18H2,1-2H3,(H,27,29)/t20-,25+/m0/s1
InChIKeyRTBCDLOXEBUOGT-NBGIEHNGSA-N
XLogP4.54
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 2468553
N-(2-ethoxyphenyl)-2-[(2-methoxyphenyl)methyl-methylamino]-2-phenylacetamide
CID 55351620
[(4S)-3,4-dihydro-2H-chromen-4-yl]-[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]azanium
CID 8773859
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-ethylphenoxy)-N-methylacetamide
CID 112792043
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N-(2-methoxy-5-methylphenyl)propanamide
CID 17450869
2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 55351296
(2S)-2-amino-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 22691717
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methoxyphenyl)urea
CID 51168449
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea
CID 78793604
cycloheptyl-[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]azanium
CID 8967736
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]-propan-2-ylazanium
CID 2533842
(2R)-N-(2-ethoxyphenyl)-2-(4-hydroxypiperidin-1-yl)-2-phenylacetamide
CID 29440121

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide?
The IUPAC name of (2R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide (CID 124738878) is (2R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide?
The canonical SMILES for (2R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide is CCOc1ccccc1NC(=O)[C@@H](c1ccccc1)N(C)C[C@H]1COc2ccccc2O1.
What is the InChIKey of (2R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide?
The InChIKey is RTBCDLOXEBUOGT-NBGIEHNGSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-3-30-22-14-8-7-13-21(22)27-26(29)25(19-11-5-4-6-12-19)28(2)17-20-18-31-23-15-9-10-16-24(23)32-20/h4-16,20,25H,3,17-18H2,1-2H3,(H,27,29)/t20-,25+/m0/s1.
What are the key properties of (2R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide?
(2R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide has a molecular weight of 432.52 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide is sourced from PubChem (CID 124738878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).