[2-(2,6-dimethylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium

C20H27N2O+ — CID 9131551

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
SMILESCc1cccc(C)c1NC(=O)C[NH2+][C@@H](c1ccccc1)C(C)C
InChIInChI=1S/C20H26N2O/c1-14(2)19(17-11-6-5-7-12-17)21-13-18(23)22-20-15(3)9-8-10-16(20)4/h5-12,14,19,21H,13H2,1-4H3,(H,22,23)/p+1/t19-/m1/s1
InChIKeyABEJUKWTMATHHP-LJQANCHMSA-O
MW311.45 g/mol
LogP3.20
Rot. Bonds6

About [2-(2,6-dimethylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium

[2-(2,6-dimethylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium (PubChem CID 9131551) has the molecular formula C20H27N2O+ and a molecular weight of 311.45 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
PubChem CID9131551
Molecular FormulaC20H27N2O+
Molecular Weight311.45 g/mol
Exact Mass311.21
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
SMILESCc1cccc(C)c1NC(=O)C[NH2+][C@@H](c1ccccc1)C(C)C
InChIInChI=1S/C20H26N2O/c1-14(2)19(17-11-6-5-7-12-17)21-13-18(23)22-20-15(3)9-8-10-16(20)4/h5-12,14,19,21H,13H2,1-4H3,(H,22,23)/p+1/t19-/m1/s1
InChIKeyABEJUKWTMATHHP-LJQANCHMSA-O
XLogP3.20
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[(1R)-2-methyl-1-phenylpropyl]-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]azanium
CID 9131757
[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
CID 8992160
[2-(3,5-dimethylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9131666
[2-(2,4-dimethylanilino)-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium
CID 9131700
[2-(2,5-dimethylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9131689
[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium
CID 9133008
[2-(4-chloro-2-methylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9132012
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9132476
[2-(2-fluoroanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9131816
[(1R)-2-methyl-1-phenylpropyl]-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]azanium
CID 9131705
[2-(2-acetylanilino)-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium
CID 9132063
[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium
CID 9132052

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium (CID 9131551) is [2-(2,6-dimethylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium is Cc1cccc(C)c1NC(=O)C[NH2+][C@@H](c1ccccc1)C(C)C.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium?
The InChIKey is ABEJUKWTMATHHP-LJQANCHMSA-O. The full InChI is InChI=1S/C20H26N2O/c1-14(2)19(17-11-6-5-7-12-17)21-13-18(23)22-20-15(3)9-8-10-16(20)4/h5-12,14,19,21H,13H2,1-4H3,(H,22,23)/p+1/t19-/m1/s1.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium?
[2-(2,6-dimethylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium has a molecular weight of 311.45 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium is sourced from PubChem (CID 9131551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).