[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium

C22H28N3O4+ — CID 8793706

IUPAC[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
SMILESCc1cccc(C)c1NC(=O)C[NH+](C)CC(=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C22H27N3O4/c1-15-7-6-8-16(2)22(15)24-21(27)13-25(3)12-20(26)23-11-17-14-28-18-9-4-5-10-19(18)29-17/h4-10,17H,11-14H2,1-3H3,(H,23,26)(H,24,27)/p+1/t17-/m1/s1
InChIKeyLOMAUXKQZFMIDY-QGZVFWFLSA-O
MW398.48 g/mol
LogP0.71
Rot. Bonds7

About [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium

[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium (PubChem CID 8793706) has the molecular formula C22H28N3O4+ and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
PubChem CID8793706
Molecular FormulaC22H28N3O4+
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
SMILESCc1cccc(C)c1NC(=O)C[NH+](C)CC(=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C22H27N3O4/c1-15-7-6-8-16(2)22(15)24-21(27)13-25(3)12-20(26)23-11-17-14-28-18-9-4-5-10-19(18)29-17/h4-10,17H,11-14H2,1-3H3,(H,23,26)(H,24,27)/p+1/t17-/m1/s1
InChIKeyLOMAUXKQZFMIDY-QGZVFWFLSA-O
XLogP0.71
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8553185
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 8846604
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(methylamino)acetamide
CID 60686684
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-2-methylbenzamide
CID 51166783
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethylphenoxy)acetamide
CID 127113071
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride
CID 119266203
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-methylphenyl)propanamide
CID 51276920
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 60683085
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethylphenyl)acetamide
CID 100583739
[2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614754

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium (CID 8793706) is [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium is Cc1cccc(C)c1NC(=O)C[NH+](C)CC(=O)NC[C@@H]1COc2ccccc2O1.
What is the InChIKey of [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium?
The InChIKey is LOMAUXKQZFMIDY-QGZVFWFLSA-O. The full InChI is InChI=1S/C22H27N3O4/c1-15-7-6-8-16(2)22(15)24-21(27)13-25(3)12-20(26)23-11-17-14-28-18-9-4-5-10-19(18)29-17/h4-10,17H,11-14H2,1-3H3,(H,23,26)(H,24,27)/p+1/t17-/m1/s1.
What are the key properties of [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium?
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium has a molecular weight of 398.48 g/mol, XLogP of 0.71, 7 rotatable bonds, 3 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]methylamino]-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8793706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).