[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-[(R)-(2-methylphenyl)-phenylmethoxy]ethyl]azanium

C27H33N2O2+ — CID 7311091

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-[(R)-(2-methylphenyl)-phenylmethoxy]ethyl]azanium
SMILESCc1ccccc1[C@H](OCC[NH+](C)CC(=O)Nc1c(C)cccc1C)c1ccccc1
InChIInChI=1S/C27H32N2O2/c1-20-11-8-9-16-24(20)27(23-14-6-5-7-15-23)31-18-17-29(4)19-25(30)28-26-21(2)12-10-13-22(26)3/h5-16,27H,17-19H2,1-4H3,(H,28,30)/p+1/t27-/m1/s1
InChIKeyJMZRSOCOYUKCSC-HHHXNRCGSA-O
MW417.57 g/mol
LogP3.87
Rot. Bonds9

About [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-[(R)-(2-methylphenyl)-phenylmethoxy]ethyl]azanium

[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-[(R)-(2-methylphenyl)-phenylmethoxy]ethyl]azanium (PubChem CID 7311091) has the molecular formula C27H33N2O2+ and a molecular weight of 417.57 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-[(R)-(2-methylphenyl)-phenylmethoxy]ethyl]azanium.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-[(R)-(2-methylphenyl)-phenylmethoxy]ethyl]azanium
PubChem CID7311091
Molecular FormulaC27H33N2O2+
Molecular Weight417.57 g/mol
Exact Mass417.25
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-[(R)-(2-methylphenyl)-phenylmethoxy]ethyl]azanium
SMILESCc1ccccc1[C@H](OCC[NH+](C)CC(=O)Nc1c(C)cccc1C)c1ccccc1
InChIInChI=1S/C27H32N2O2/c1-20-11-8-9-16-24(20)27(23-14-6-5-7-15-23)31-18-17-29(4)19-25(30)28-26-21(2)12-10-13-22(26)3/h5-16,27H,17-19H2,1-4H3,(H,28,30)/p+1/t27-/m1/s1
InChIKeyJMZRSOCOYUKCSC-HHHXNRCGSA-O
XLogP3.87
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-(2-fluorophenoxy)ethyl]-methylazanium
CID 9222181
[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium
CID 9221931
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9222089
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium
CID 8964600
[(R)-(4-chlorophenyl)-phenylmethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9221779
[2-(2,6-dichloroanilino)-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 2699964
[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-[benzyl(methyl)amino]-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9221977
(2-anilino-2-oxoethyl)-methyl-(2-phenoxyethyl)azanium
CID 8797715
N-(2-methyl-6-propan-2-ylphenyl)-3-phenylbutanamide
CID 4881413
[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanium
CID 8793798

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-[(R)-(2-methylphenyl)-phenylmethoxy]ethyl]azanium?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-[(R)-(2-methylphenyl)-phenylmethoxy]ethyl]azanium (CID 7311091) is [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-[(R)-(2-methylphenyl)-phenylmethoxy]ethyl]azanium.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-[(R)-(2-methylphenyl)-phenylmethoxy]ethyl]azanium?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-[(R)-(2-methylphenyl)-phenylmethoxy]ethyl]azanium is Cc1ccccc1[C@H](OCC[NH+](C)CC(=O)Nc1c(C)cccc1C)c1ccccc1.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-[(R)-(2-methylphenyl)-phenylmethoxy]ethyl]azanium?
The InChIKey is JMZRSOCOYUKCSC-HHHXNRCGSA-O. The full InChI is InChI=1S/C27H32N2O2/c1-20-11-8-9-16-24(20)27(23-14-6-5-7-15-23)31-18-17-29(4)19-25(30)28-26-21(2)12-10-13-22(26)3/h5-16,27H,17-19H2,1-4H3,(H,28,30)/p+1/t27-/m1/s1.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-[(R)-(2-methylphenyl)-phenylmethoxy]ethyl]azanium?
[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-[(R)-(2-methylphenyl)-phenylmethoxy]ethyl]azanium has a molecular weight of 417.57 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-[(R)-(2-methylphenyl)-phenylmethoxy]ethyl]azanium is sourced from PubChem (CID 7311091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).