[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium

C21H21N2O3+ — CID 9397086

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1ccc2c(c1)OCO2)c1cccc2ccccc12
InChIInChI=1S/C21H20N2O3/c1-14(17-8-4-6-15-5-2-3-7-18(15)17)22-12-21(24)23-16-9-10-19-20(11-16)26-13-25-19/h2-11,14,22H,12-13H2,1H3,(H,23,24)/p+1/t14-/m0/s1
InChIKeyBUWYPBMNGDIWSW-AWEZNQCLSA-O
MW349.41 g/mol
LogP2.83
Rot. Bonds5

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium (PubChem CID 9397086) has the molecular formula C21H21N2O3+ and a molecular weight of 349.41 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
PubChem CID9397086
Molecular FormulaC21H21N2O3+
Molecular Weight349.41 g/mol
Exact Mass349.15
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1ccc2c(c1)OCO2)c1cccc2ccccc12
InChIInChI=1S/C21H20N2O3/c1-14(17-8-4-6-15-5-2-3-7-18(15)17)22-12-21(24)23-16-9-10-19-20(11-16)26-13-25-19/h2-11,14,22H,12-13H2,1H3,(H,23,24)/p+1/t14-/m0/s1
InChIKeyBUWYPBMNGDIWSW-AWEZNQCLSA-O
XLogP2.83
TPSA64.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium with MolForge

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Related Compounds

[2-(3,4-difluoroanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 9396987
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium
CID 9330762
[2-(4-ethoxyanilino)-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium
CID 9397491
N-(1,3-benzodioxol-5-yl)naphthalene-1-carboxamide
CID 1154201
[(1S)-1-naphthalen-1-ylethyl]-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl]azanium
CID 8695493
N-(1,3-benzodioxol-5-yl)-2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylacetamide
CID 9457994
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate
CID 7782801
[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 9397775
[2-(methoxycarbonylamino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 9396803
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 9397137
N-(1,3-benzodioxol-5-yl)-2-[1-(1-benzofuran-2-yl)ethyl-methylamino]acetamide
CID 42891727
2-(1,3-benzodioxol-5-yl)-2-methyl-3,3-dinaphthalen-1-ylpropanoic acid
CID 121278678

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium (CID 9397086) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium is C[C@H]([NH2+]CC(=O)Nc1ccc2c(c1)OCO2)c1cccc2ccccc12.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium?
The InChIKey is BUWYPBMNGDIWSW-AWEZNQCLSA-O. The full InChI is InChI=1S/C21H20N2O3/c1-14(17-8-4-6-15-5-2-3-7-18(15)17)22-12-21(24)23-16-9-10-19-20(11-16)26-13-25-19/h2-11,14,22H,12-13H2,1H3,(H,23,24)/p+1/t14-/m0/s1.
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium has a molecular weight of 349.41 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium is sourced from PubChem (CID 9397086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).