2-hydroxy-3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide

C38H44N4O12 — CID 87877458

IUPAC2-hydroxy-3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
SMILESCc1cc(NC(=O)C(C)(O)COc2ccc(CCO)cc2)ccc1[N+](=O)[O-].Cc1cc(NC(=O)C(C)(O)COc2ccc(CCO)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/2C19H22N2O6/c2*1-13-11-15(5-8-17(13)21(25)26)20-18(23)19(2,24)12-27-16-6-3-14(4-7-16)9-10-22/h2*3-8,11,22,24H,9-10,12H2,1-2H3,(H,20,23)
InChIKeyGYCZVHLCOIHNHD-UHFFFAOYSA-N
MW748.79 g/mol
LogP4.41
Rot. Bonds16

About 2-hydroxy-3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide

2-hydroxy-3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide (PubChem CID 87877458) has the molecular formula C38H44N4O12 and a molecular weight of 748.79 g/mol. Its IUPAC name is 2-hydroxy-3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-hydroxy-3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
PubChem CID87877458
Molecular FormulaC38H44N4O12
Molecular Weight748.79 g/mol
Exact Mass748.30
IUPAC Name2-hydroxy-3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
SMILESCc1cc(NC(=O)C(C)(O)COc2ccc(CCO)cc2)ccc1[N+](=O)[O-].Cc1cc(NC(=O)C(C)(O)COc2ccc(CCO)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/2C19H22N2O6/c2*1-13-11-15(5-8-17(13)21(25)26)20-18(23)19(2,24)12-27-16-6-3-14(4-7-16)9-10-22/h2*3-8,11,22,24H,9-10,12H2,1-2H3,(H,20,23)
InChIKeyGYCZVHLCOIHNHD-UHFFFAOYSA-N
XLogP4.41
TPSA243.86 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.79
LogP ≤ 54.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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

(2R)-3-(4-chlorophenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 11979027
2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenoxy]propanamide
CID 67526286
3-(3,5-dichlorophenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 67526895
(2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide
CID 161391813
3-[4-acetamido-3-(trifluoromethyl)phenoxy]-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 67526672
(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide
CID 58773677
(2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;tris((2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide);(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide
CID 158001861
3-(2,4-dichloro-3,5-dimethylphenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 87432516
(2S)-2-hydroxy-N-(4-iodo-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide
CID 58592438
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]propanamide
CID 11294883
2-hydroxy-3-(4-hydroxyphenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 123428105
2-hydroxy-2-methyl-3-(4-methylphenoxy)-N-(4-methylphenyl)propanamide
CID 23596876

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide?
The IUPAC name of 2-hydroxy-3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide (CID 87877458) is 2-hydroxy-3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide.
What is the SMILES notation for 2-hydroxy-3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide?
The canonical SMILES for 2-hydroxy-3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide is Cc1cc(NC(=O)C(C)(O)COc2ccc(CCO)cc2)ccc1[N+](=O)[O-].Cc1cc(NC(=O)C(C)(O)COc2ccc(CCO)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-hydroxy-3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide?
The InChIKey is GYCZVHLCOIHNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H22N2O6/c2*1-13-11-15(5-8-17(13)21(25)26)20-18(23)19(2,24)12-27-16-6-3-14(4-7-16)9-10-22/h2*3-8,11,22,24H,9-10,12H2,1-2H3,(H,20,23).
What are the key properties of 2-hydroxy-3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide?
2-hydroxy-3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide has a molecular weight of 748.79 g/mol, XLogP of 4.41, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide is sourced from PubChem (CID 87877458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).