2-(2,3-dimethylphenoxy)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide

C18H20N2O5 — CID 40819511

IUPAC2-(2,3-dimethylphenoxy)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide
SMILESCc1cccc(OCC(=O)NC[C@@H](O)c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C18H20N2O5/c1-12-4-3-5-17(13(12)2)25-11-18(22)19-10-16(21)14-6-8-15(9-7-14)20(23)24/h3-9,16,21H,10-11H2,1-2H3,(H,19,22)/t16-/m1/s1
InChIKeyTWRICNKPOUJZRG-MRXNPFEDSA-N
MW344.37 g/mol
LogP2.44
Rot. Bonds7

About 2-(2,3-dimethylphenoxy)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide

2-(2,3-dimethylphenoxy)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide (PubChem CID 40819511) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-(2,3-dimethylphenoxy)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(2,3-dimethylphenoxy)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide
PubChem CID40819511
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name2-(2,3-dimethylphenoxy)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide
SMILESCc1cccc(OCC(=O)NC[C@@H](O)c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C18H20N2O5/c1-12-4-3-5-17(13(12)2)25-11-18(22)19-10-16(21)14-6-8-15(9-7-14)20(23)24/h3-9,16,21H,10-11H2,1-2H3,(H,19,22)/t16-/m1/s1
InChIKeyTWRICNKPOUJZRG-MRXNPFEDSA-N
XLogP2.44
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2-(4-propanoylphenoxy)acetamide
CID 8961201
N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-(2,3-dimethylphenoxy)acetamide
CID 45155077
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-(2-methylphenoxy)acetamide
CID 90534701
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2-methoxybenzamide
CID 2382187
2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanol
CID 109414023
2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide
CID 47005175
N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 18127078
2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-propan-2-ylacetamide
CID 9300913
2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanone
CID 43612405
1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 8625648
1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 23880166
N-(2-hydroxy-4-methylpentyl)-2-(2-nitrophenoxy)acetamide
CID 103771047

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenoxy)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide?
The IUPAC name of 2-(2,3-dimethylphenoxy)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide (CID 40819511) is 2-(2,3-dimethylphenoxy)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide.
What is the SMILES notation for 2-(2,3-dimethylphenoxy)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide?
The canonical SMILES for 2-(2,3-dimethylphenoxy)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide is Cc1cccc(OCC(=O)NC[C@@H](O)c2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of 2-(2,3-dimethylphenoxy)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide?
The InChIKey is TWRICNKPOUJZRG-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-12-4-3-5-17(13(12)2)25-11-18(22)19-10-16(21)14-6-8-15(9-7-14)20(23)24/h3-9,16,21H,10-11H2,1-2H3,(H,19,22)/t16-/m1/s1.
What are the key properties of 2-(2,3-dimethylphenoxy)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide?
2-(2,3-dimethylphenoxy)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide has a molecular weight of 344.37 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenoxy)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide is sourced from PubChem (CID 40819511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).