[2-(2-chloroanilino)-2-oxoethyl]-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-dimethylazanium

C23H26ClN2O3+ — CID 7033877

IUPAC[2-(2-chloroanilino)-2-oxoethyl]-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-dimethylazanium
SMILESC[N+](C)(CC(=O)Nc1ccccc1Cl)C[C@@H](O)COc1cccc2ccccc12
InChIInChI=1S/C23H25ClN2O3/c1-26(2,15-23(28)25-21-12-6-5-11-20(21)24)14-18(27)16-29-22-13-7-9-17-8-3-4-10-19(17)22/h3-13,18,27H,14-16H2,1-2H3/p+1/t18-/m1/s1
InChIKeyXWWMXAFWBFRBEX-GOSISDBHSA-O
MW413.93 g/mol
LogP3.95
Rot. Bonds8

About [2-(2-chloroanilino)-2-oxoethyl]-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-dimethylazanium

[2-(2-chloroanilino)-2-oxoethyl]-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-dimethylazanium (PubChem CID 7033877) has the molecular formula C23H26ClN2O3+ and a molecular weight of 413.93 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl]-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-dimethylazanium.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl]-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-dimethylazanium
PubChem CID7033877
Molecular FormulaC23H26ClN2O3+
Molecular Weight413.93 g/mol
Exact Mass413.16
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl]-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-dimethylazanium
SMILESC[N+](C)(CC(=O)Nc1ccccc1Cl)C[C@@H](O)COc1cccc2ccccc12
InChIInChI=1S/C23H25ClN2O3/c1-26(2,15-23(28)25-21-12-6-5-11-20(21)24)14-18(27)16-29-22-13-7-9-17-8-3-4-10-19(17)22/h3-13,18,27H,14-16H2,1-2H3/p+1/t18-/m1/s1
InChIKeyXWWMXAFWBFRBEX-GOSISDBHSA-O
XLogP3.95
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 112771667
(2R)-N-(2-chlorophenyl)-2-naphthalen-1-yloxybutanamide
CID 94019163
1-naphthalen-1-yloxy-4-(propan-2-ylamino)butan-2-ol;hydrochloride
CID 13120361
2-(1-bromonaphthalen-2-yl)oxy-N-(2-chlorophenyl)acetamide
CID 1010729
N-(2-chlorophenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3137456
1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;dihydrochloride
CID 23615940
N-(2-chlorophenyl)-2-(2-trimethylsilyloxyphenoxy)acetamide
CID 91696728
4-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-N-(4-methylphenyl)pentanamide
CID 54400739
1-(1-aminoethylamino)-3-naphthalen-1-yloxypropan-2-ol
CID 70482185
ethanol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
CID 174932203
4-amino-1-naphthalen-1-yloxybutan-2-ol
CID 86215876
1-ethyl-3-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]urea
CID 95281049

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl]-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-dimethylazanium?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl]-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-dimethylazanium (CID 7033877) is [2-(2-chloroanilino)-2-oxoethyl]-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-dimethylazanium.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl]-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-dimethylazanium?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl]-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-dimethylazanium is C[N+](C)(CC(=O)Nc1ccccc1Cl)C[C@@H](O)COc1cccc2ccccc12.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl]-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-dimethylazanium?
The InChIKey is XWWMXAFWBFRBEX-GOSISDBHSA-O. The full InChI is InChI=1S/C23H25ClN2O3/c1-26(2,15-23(28)25-21-12-6-5-11-20(21)24)14-18(27)16-29-22-13-7-9-17-8-3-4-10-19(17)22/h3-13,18,27H,14-16H2,1-2H3/p+1/t18-/m1/s1.
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl]-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-dimethylazanium?
[2-(2-chloroanilino)-2-oxoethyl]-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-dimethylazanium has a molecular weight of 413.93 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl]-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-dimethylazanium is sourced from PubChem (CID 7033877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).