[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

C23H30N3O4+ — CID 9125165

IUPAC[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCCN(C[C@@H]1COc2ccccc2O1)C(=O)C[NH+](C)Cc1ccc(C(=O)NC)cc1
InChIInChI=1S/C23H29N3O4/c1-4-26(14-19-16-29-20-7-5-6-8-21(20)30-19)22(27)15-25(3)13-17-9-11-18(12-10-17)23(28)24-2/h5-12,19H,4,13-16H2,1-3H3,(H,24,28)/p+1/t19-/m1/s1
InChIKeyVUSJGBLYVYXSSX-LJQANCHMSA-O
MW412.51 g/mol
LogP0.75
Rot. Bonds8

About [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (PubChem CID 9125165) has the molecular formula C23H30N3O4+ and a molecular weight of 412.51 g/mol. Its IUPAC name is [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.

Molecular Properties

Compound Name[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
PubChem CID9125165
Molecular FormulaC23H30N3O4+
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCCN(C[C@@H]1COc2ccccc2O1)C(=O)C[NH+](C)Cc1ccc(C(=O)NC)cc1
InChIInChI=1S/C23H29N3O4/c1-4-26(14-19-16-29-20-7-5-6-8-21(20)30-19)22(27)15-25(3)13-17-9-11-18(12-10-17)23(28)24-2/h5-12,19H,4,13-16H2,1-3H3,(H,24,28)/p+1/t19-/m1/s1
InChIKeyVUSJGBLYVYXSSX-LJQANCHMSA-O
XLogP0.75
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium with MolForge

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Related Compounds

3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpropanamide
CID 43167892
4-bromo-N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]benzamide
CID 112771731
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 60718700
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-(2-fluorophenyl)acetamide
CID 78771801
2-anilino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 119683221
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-naphthalen-1-ylacetamide
CID 8501428
[2-(diethylamino)-2-oxoethyl]-methyl-[[4-(phenylcarbamoyl)phenyl]methyl]azanium
CID 8692818
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-phenoxypropanamide
CID 112791984
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,3-dioxoisoindol-2-yl)-N-ethylpropanamide
CID 42904973
4-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-2-oxoethoxy]benzamide
CID 8566164
6-acetamido-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylhexanamide
CID 112791921
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-4-methoxybenzamide
CID 78711266

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The IUPAC name of [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (CID 9125165) is [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.
What is the SMILES notation for [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The canonical SMILES for [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is CCN(C[C@@H]1COc2ccccc2O1)C(=O)C[NH+](C)Cc1ccc(C(=O)NC)cc1.
What is the InChIKey of [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The InChIKey is VUSJGBLYVYXSSX-LJQANCHMSA-O. The full InChI is InChI=1S/C23H29N3O4/c1-4-26(14-19-16-29-20-7-5-6-8-21(20)30-19)22(27)15-25(3)13-17-9-11-18(12-10-17)23(28)24-2/h5-12,19H,4,13-16H2,1-3H3,(H,24,28)/p+1/t19-/m1/s1.
What are the key properties of [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium has a molecular weight of 412.51 g/mol, XLogP of 0.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is sourced from PubChem (CID 9125165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).