1,3-benzoxazol-2-ylmethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium

C19H22N3O2+ — CID 9347959

IUPAC1,3-benzoxazol-2-ylmethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
SMILESCc1cccc(C)c1NC(=O)C[NH+](C)Cc1nc2ccccc2o1
InChIInChI=1S/C19H21N3O2/c1-13-7-6-8-14(2)19(13)21-17(23)11-22(3)12-18-20-15-9-4-5-10-16(15)24-18/h4-10H,11-12H2,1-3H3,(H,21,23)/p+1
InChIKeyXALRJILKENXNHU-UHFFFAOYSA-O
MW324.40 g/mol
LogP2.10
Rot. Bonds5

About 1,3-benzoxazol-2-ylmethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium

1,3-benzoxazol-2-ylmethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium (PubChem CID 9347959) has the molecular formula C19H22N3O2+ and a molecular weight of 324.40 g/mol. Its IUPAC name is 1,3-benzoxazol-2-ylmethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name1,3-benzoxazol-2-ylmethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
PubChem CID9347959
Molecular FormulaC19H22N3O2+
Molecular Weight324.40 g/mol
Exact Mass324.17
IUPAC Name1,3-benzoxazol-2-ylmethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
SMILESCc1cccc(C)c1NC(=O)C[NH+](C)Cc1nc2ccccc2o1
InChIInChI=1S/C19H21N3O2/c1-13-7-6-8-14(2)19(13)21-17(23)11-22(3)12-18-20-15-9-4-5-10-16(15)24-18/h4-10H,11-12H2,1-3H3,(H,21,23)/p+1
InChIKeyXALRJILKENXNHU-UHFFFAOYSA-O
XLogP2.10
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl]-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-methylazanium
CID 9038981
[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]azanium
CID 9222015
[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium
CID 9045226
[2-(2,6-dichloroanilino)-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 2699964
[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium
CID 9221931
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8793706
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9047418
1,3-benzothiazol-2-ylmethyl-methyl-[2-(2-methylanilino)-2-oxoethyl]azanium
CID 8801475
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 135779736
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(5-phenyl-1,3-oxazol-2-yl)methyl]azanium
CID 9287564
4-(1,3-benzoxazol-2-yl)-N-(2,6-dimethylphenyl)piperidine-1-carboxamide
CID 644531
[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 9222103

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-ylmethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of 1,3-benzoxazol-2-ylmethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium (CID 9347959) is 1,3-benzoxazol-2-ylmethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for 1,3-benzoxazol-2-ylmethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for 1,3-benzoxazol-2-ylmethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium is Cc1cccc(C)c1NC(=O)C[NH+](C)Cc1nc2ccccc2o1.
What is the InChIKey of 1,3-benzoxazol-2-ylmethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium?
The InChIKey is XALRJILKENXNHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21N3O2/c1-13-7-6-8-14(2)19(13)21-17(23)11-22(3)12-18-20-15-9-4-5-10-16(15)24-18/h4-10H,11-12H2,1-3H3,(H,21,23)/p+1.
What are the key properties of 1,3-benzoxazol-2-ylmethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium?
1,3-benzoxazol-2-ylmethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium has a molecular weight of 324.40 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-2-ylmethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9347959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).