1,3-benzodioxol-5-ylmethyl-[2-(2-benzoylanilino)-2-oxoethyl]azanium

C23H21N2O4+ — CID 2351373

IUPAC1,3-benzodioxol-5-ylmethyl-[2-(2-benzoylanilino)-2-oxoethyl]azanium
SMILESO=C(C[NH2+]Cc1ccc2c(c1)OCO2)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C23H20N2O4/c26-22(14-24-13-16-10-11-20-21(12-16)29-15-28-20)25-19-9-5-4-8-18(19)23(27)17-6-2-1-3-7-17/h1-12,24H,13-15H2,(H,25,26)/p+1
InChIKeyMLKIDJFDDVYCQB-UHFFFAOYSA-O
MW389.43 g/mol
LogP2.35
Rot. Bonds7

About 1,3-benzodioxol-5-ylmethyl-[2-(2-benzoylanilino)-2-oxoethyl]azanium

1,3-benzodioxol-5-ylmethyl-[2-(2-benzoylanilino)-2-oxoethyl]azanium (PubChem CID 2351373) has the molecular formula C23H21N2O4+ and a molecular weight of 389.43 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-[2-(2-benzoylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl-[2-(2-benzoylanilino)-2-oxoethyl]azanium
PubChem CID2351373
Molecular FormulaC23H21N2O4+
Molecular Weight389.43 g/mol
Exact Mass389.15
IUPAC Name1,3-benzodioxol-5-ylmethyl-[2-(2-benzoylanilino)-2-oxoethyl]azanium
SMILESO=C(C[NH2+]Cc1ccc2c(c1)OCO2)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C23H20N2O4/c26-22(14-24-13-16-10-11-20-21(12-16)29-15-28-20)25-19-9-5-4-8-18(19)23(27)17-6-2-1-3-7-17/h1-12,24H,13-15H2,(H,25,26)/p+1
InChIKeyMLKIDJFDDVYCQB-UHFFFAOYSA-O
XLogP2.35
TPSA81.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzoylbenzamide
CID 17491004
2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(2-phenylethyl)benzamide
CID 16574742
2-(1,3-benzodioxol-5-yl)-N-[2-(ethylaminomethyl)phenyl]acetamide
CID 119439603
[2-(2-benzoylanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 2369683
1-[2-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 39965923
2-(1,3-benzodioxol-5-yl)-N-[2-(ethylaminomethyl)phenyl]acetamide;hydrochloride
CID 119439602
2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 51278293
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylbenzoyl)amino]benzamide
CID 8873849
2-(7-aminoheptanoylamino)-N-(1,3-benzodioxol-5-ylmethyl)benzamide
CID 119680351
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethylbenzoyl)amino]benzamide
CID 8873844
2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(3-methylphenyl)benzamide
CID 24555317
2-[[2-(benzhydrylamino)acetyl]amino]-N-(1,3-benzodioxol-5-yl)benzamide
CID 2516875

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-[2-(2-benzoylanilino)-2-oxoethyl]azanium?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl-[2-(2-benzoylanilino)-2-oxoethyl]azanium (CID 2351373) is 1,3-benzodioxol-5-ylmethyl-[2-(2-benzoylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-[2-(2-benzoylanilino)-2-oxoethyl]azanium?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-[2-(2-benzoylanilino)-2-oxoethyl]azanium is O=C(C[NH2+]Cc1ccc2c(c1)OCO2)Nc1ccccc1C(=O)c1ccccc1.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-[2-(2-benzoylanilino)-2-oxoethyl]azanium?
The InChIKey is MLKIDJFDDVYCQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20N2O4/c26-22(14-24-13-16-10-11-20-21(12-16)29-15-28-20)25-19-9-5-4-8-18(19)23(27)17-6-2-1-3-7-17/h1-12,24H,13-15H2,(H,25,26)/p+1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl-[2-(2-benzoylanilino)-2-oxoethyl]azanium?
1,3-benzodioxol-5-ylmethyl-[2-(2-benzoylanilino)-2-oxoethyl]azanium has a molecular weight of 389.43 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl-[2-(2-benzoylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 2351373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).