[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium

C20H23FN3O4+ — CID 8846604

IUPAC[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)NC[C@H]1COc2ccccc2O1)CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C20H22FN3O4/c1-24(12-20(26)23-15-6-4-5-14(21)9-15)11-19(25)22-10-16-13-27-17-7-2-3-8-18(17)28-16/h2-9,16H,10-13H2,1H3,(H,22,25)(H,23,26)/p+1/t16-/m0/s1
InChIKeyRVTUUEOLZXUNMY-INIZCTEOSA-O
MW388.42 g/mol
LogP0.24
Rot. Bonds7

About [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium

[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium (PubChem CID 8846604) has the molecular formula C20H23FN3O4+ and a molecular weight of 388.42 g/mol. Its IUPAC name is [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
PubChem CID8846604
Molecular FormulaC20H23FN3O4+
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)NC[C@H]1COc2ccccc2O1)CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C20H22FN3O4/c1-24(12-20(26)23-15-6-4-5-14(21)9-15)11-19(25)22-10-16-13-27-17-7-2-3-8-18(17)28-16/h2-9,16H,10-13H2,1H3,(H,22,25)(H,23,26)/p+1/t16-/m0/s1
InChIKeyRVTUUEOLZXUNMY-INIZCTEOSA-O
XLogP0.24
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8793706
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8553185
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluorobenzamide
CID 42908439
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 55375050
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[ethyl-[(3-fluorophenyl)methyl]amino]acetamide
CID 18103307
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
[2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9223781
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249
[2-(3-acetylanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250573
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(methylamino)acetamide
CID 60686684
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethylphenyl)acetamide
CID 100583739
2-(2,4-difluorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 51174288

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium (CID 8846604) is [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium is C[NH+](CC(=O)NC[C@H]1COc2ccccc2O1)CC(=O)Nc1cccc(F)c1.
What is the InChIKey of [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is RVTUUEOLZXUNMY-INIZCTEOSA-O. The full InChI is InChI=1S/C20H22FN3O4/c1-24(12-20(26)23-15-6-4-5-14(21)9-15)11-19(25)22-10-16-13-27-17-7-2-3-8-18(17)28-16/h2-9,16H,10-13H2,1H3,(H,22,25)(H,23,26)/p+1/t16-/m0/s1.
What are the key properties of [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 388.42 g/mol, XLogP of 0.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8846604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).