[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-methylazanium

C26H29N2O3+ — CID 9357098

IUPAC[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-methylazanium
SMILESC[C@H](C(=O)NC(c1ccccc1)c1ccccc1)[NH+](C)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C26H28N2O3/c1-19(28(2)18-20-13-14-23-24(17-20)31-16-15-30-23)26(29)27-25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,17,19,25H,15-16,18H2,1-2H3,(H,27,29)/p+1/t19-/m1/s1
InChIKeyHUQRYJQTTXUSOA-LJQANCHMSA-O
MW417.53 g/mol
LogP2.77
Rot. Bonds7

About [(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-methylazanium

[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-methylazanium (PubChem CID 9357098) has the molecular formula C26H29N2O3+ and a molecular weight of 417.53 g/mol. Its IUPAC name is [(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-methylazanium.

Molecular Properties

Compound Name[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-methylazanium
PubChem CID9357098
Molecular FormulaC26H29N2O3+
Molecular Weight417.53 g/mol
Exact Mass417.22
IUPAC Name[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-methylazanium
SMILESC[C@H](C(=O)NC(c1ccccc1)c1ccccc1)[NH+](C)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C26H28N2O3/c1-19(28(2)18-20-13-14-23-24(17-20)31-16-15-30-23)26(29)27-25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,17,19,25H,15-16,18H2,1-2H3,(H,27,29)/p+1/t19-/m1/s1
InChIKeyHUQRYJQTTXUSOA-LJQANCHMSA-O
XLogP2.77
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-methylazanium with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-anilino-1-oxopropan-2-yl]-(1,3-benzodioxol-5-ylmethyl)-methylazanium
CID 8747771
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 51606566
[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
CID 9053407
N-benzhydryl-2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]acetamide
CID 10344048
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-phenylbutanamide
CID 30476254
N-benzhydryl-3-(1,3-benzodioxol-5-yl)propanamide
CID 51276777
3-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methyl-3-phenylpropanamide
CID 119691891
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-phenylpentanamide
CID 42905702
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-phenylpropyl]propanamide
CID 31946505
1,3-benzodioxol-5-ylmethyl-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-methylazanium
CID 8748105
1-benzhydryl-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea
CID 60542651
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanoic acid
CID 82116705

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-methylazanium?
The IUPAC name of [(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-methylazanium (CID 9357098) is [(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-methylazanium.
What is the SMILES notation for [(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-methylazanium?
The canonical SMILES for [(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-methylazanium is C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)[NH+](C)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of [(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-methylazanium?
The InChIKey is HUQRYJQTTXUSOA-LJQANCHMSA-O. The full InChI is InChI=1S/C26H28N2O3/c1-19(28(2)18-20-13-14-23-24(17-20)31-16-15-30-23)26(29)27-25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,17,19,25H,15-16,18H2,1-2H3,(H,27,29)/p+1/t19-/m1/s1.
What are the key properties of [(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-methylazanium?
[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-methylazanium has a molecular weight of 417.53 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-methylazanium is sourced from PubChem (CID 9357098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).