(2S)-2-(dibenzylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylacetamide

C30H28N2O3 — CID 94233312

IUPAC(2S)-2-(dibenzylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylacetamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)[C@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H28N2O3/c33-30(31-26-16-17-27-28(20-26)35-19-18-34-27)29(25-14-8-3-9-15-25)32(21-23-10-4-1-5-11-23)22-24-12-6-2-7-13-24/h1-17,20,29H,18-19,21-22H2,(H,31,33)/t29-/m0/s1
InChIKeyTXCBEXOSHUQRNL-LJAQVGFWSA-N
MW464.57 g/mol
LogP5.84
Rot. Bonds8

About (2S)-2-(dibenzylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylacetamide

(2S)-2-(dibenzylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylacetamide (PubChem CID 94233312) has the molecular formula C30H28N2O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is (2S)-2-(dibenzylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-(dibenzylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylacetamide
PubChem CID94233312
Molecular FormulaC30H28N2O3
Molecular Weight464.57 g/mol
Exact Mass464.21
IUPAC Name(2S)-2-(dibenzylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylacetamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)[C@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H28N2O3/c33-30(31-26-16-17-27-28(20-26)35-19-18-34-27)29(25-14-8-3-9-15-25)32(21-23-10-4-1-5-11-23)22-24-12-6-2-7-13-24/h1-17,20,29H,18-19,21-22H2,(H,31,33)/t29-/m0/s1
InChIKeyTXCBEXOSHUQRNL-LJAQVGFWSA-N
XLogP5.84
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-yl)-2-(dibenzylamino)-2-phenylacetamide
CID 94233315
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diphenylacetamide
CID 872269
N'-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-propan-2-ylpropanediamide
CID 108951740
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-2-(N-prop-2-enylanilino)acetamide
CID 4985969
2-(dibenzylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 112781040
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-2-phenylacetamide
CID 1076352
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylpentanamide
CID 51866041
(2R)-2-[benzyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide
CID 26294038
N-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]-N-methylpyridine-2-carboxamide
CID 7044138
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874730
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylbutanamide
CID 2948413
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-phenylacetamide
CID 3882044

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dibenzylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylacetamide?
The IUPAC name of (2S)-2-(dibenzylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylacetamide (CID 94233312) is (2S)-2-(dibenzylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-(dibenzylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-(dibenzylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylacetamide is O=C(Nc1ccc2c(c1)OCCO2)[C@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-2-(dibenzylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylacetamide?
The InChIKey is TXCBEXOSHUQRNL-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H28N2O3/c33-30(31-26-16-17-27-28(20-26)35-19-18-34-27)29(25-14-8-3-9-15-25)32(21-23-10-4-1-5-11-23)22-24-12-6-2-7-13-24/h1-17,20,29H,18-19,21-22H2,(H,31,33)/t29-/m0/s1.
What are the key properties of (2S)-2-(dibenzylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylacetamide?
(2S)-2-(dibenzylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylacetamide has a molecular weight of 464.57 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dibenzylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylacetamide is sourced from PubChem (CID 94233312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).