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

C25H26N2O4 — CID 2468553

IUPAC(2S)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide
SMILESCCOc1ccccc1NC(=O)[C@@H](NC[C@H]1COc2ccccc2O1)c1ccccc1
InChIInChI=1S/C25H26N2O4/c1-2-29-21-13-7-6-12-20(21)27-25(28)24(18-10-4-3-5-11-18)26-16-19-17-30-22-14-8-9-15-23(22)31-19/h3-15,19,24,26H,2,16-17H2,1H3,(H,27,28)/t19-,24-/m0/s1
InChIKeyIOZSVHJNWUYIRU-CYFREDJKSA-N
MW418.49 g/mol
LogP4.19
Rot. Bonds8

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

(2S)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide (PubChem CID 2468553) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is (2S)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide
PubChem CID2468553
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name(2S)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide
SMILESCCOc1ccccc1NC(=O)[C@@H](NC[C@H]1COc2ccccc2O1)c1ccccc1
InChIInChI=1S/C25H26N2O4/c1-2-29-21-13-7-6-12-20(21)27-25(28)24(18-10-4-3-5-11-18)26-16-19-17-30-22-14-8-9-15-23(22)31-19/h3-15,19,24,26H,2,16-17H2,1H3,(H,27,28)/t19-,24-/m0/s1
InChIKeyIOZSVHJNWUYIRU-CYFREDJKSA-N
XLogP4.19
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 124738878
(2R)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 2409443
2-(cyclohexylmethylamino)-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 3873364
(2S)-N-carbamoyl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-phenylacetamide
CID 8513987
(2S)-N-(2-ethoxyphenyl)-2-phenyl-2-(prop-2-ynylamino)acetamide
CID 9357615
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methoxyphenyl)urea
CID 51168449
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2-ethoxyphenyl)methyl]methanamine
CID 78804473
(1R)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenylethanamine
CID 155091223
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 7924872
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-diethoxybenzamide
CID 8872749
(2S)-2-amino-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 22691717
2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 112804467

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide?
The IUPAC name of (2S)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide (CID 2468553) is (2S)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide is CCOc1ccccc1NC(=O)[C@@H](NC[C@H]1COc2ccccc2O1)c1ccccc1.
What is the InChIKey of (2S)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide?
The InChIKey is IOZSVHJNWUYIRU-CYFREDJKSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-2-29-21-13-7-6-12-20(21)27-25(28)24(18-10-4-3-5-11-18)26-16-19-17-30-22-14-8-9-15-23(22)31-19/h3-15,19,24,26H,2,16-17H2,1H3,(H,27,28)/t19-,24-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide?
(2S)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide has a molecular weight of 418.49 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide is sourced from PubChem (CID 2468553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).