(3R)-N-[(2S)-1-(3-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C25H24N2O5 — CID 29139180

IUPAC(3R)-N-[(2S)-1-(3-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2COc3ccccc3O2)c1
InChIInChI=1S/C25H24N2O5/c1-30-19-11-7-10-18(15-19)26-24(28)20(14-17-8-3-2-4-9-17)27-25(29)23-16-31-21-12-5-6-13-22(21)32-23/h2-13,15,20,23H,14,16H2,1H3,(H,26,28)(H,27,29)/t20-,23+/m0/s1
InChIKeyDQXJADTXIVEWRC-NZQKXSOJSA-N
MW432.48 g/mol
LogP3.20
Rot. Bonds7

About (3R)-N-[(2S)-1-(3-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[(2S)-1-(3-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 29139180) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is (3R)-N-[(2S)-1-(3-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-1-(3-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID29139180
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name(3R)-N-[(2S)-1-(3-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2COc3ccccc3O2)c1
InChIInChI=1S/C25H24N2O5/c1-30-19-11-7-10-18(15-19)26-24(28)20(14-17-8-3-2-4-9-17)27-25(29)23-16-31-21-12-5-6-13-22(21)32-23/h2-13,15,20,23H,14,16H2,1H3,(H,26,28)(H,27,29)/t20-,23+/m0/s1
InChIKeyDQXJADTXIVEWRC-NZQKXSOJSA-N
XLogP3.20
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

N-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 71695129
N-[2-[(3-methoxyphenyl)carbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 17485174
(2R)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 2409443
N-[3-(3-methoxyphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 132651169
2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 108797614
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 8792495
(3R)-N-[(3-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8960536
(3S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94016009
N-[1-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 55332219
N-[1-(4-methoxyphenoxy)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 132652408
(3R)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 38009451
(3R)-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 846491

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-1-(3-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[(2S)-1-(3-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 29139180) is (3R)-N-[(2S)-1-(3-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2S)-1-(3-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[(2S)-1-(3-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2COc3ccccc3O2)c1.
What is the InChIKey of (3R)-N-[(2S)-1-(3-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is DQXJADTXIVEWRC-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-30-19-11-7-10-18(15-19)26-24(28)20(14-17-8-3-2-4-9-17)27-25(29)23-16-31-21-12-5-6-13-22(21)32-23/h2-13,15,20,23H,14,16H2,1H3,(H,26,28)(H,27,29)/t20-,23+/m0/s1.
What are the key properties of (3R)-N-[(2S)-1-(3-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[(2S)-1-(3-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 432.48 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-1-(3-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 29139180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).