3-[2-(hydroxyamino)-5-[(1S)-1-hydroxyethyl]phenoxy]-N,N-dimethylbenzamide

C17H20N2O4 — CID 126961330

IUPAC3-[2-(hydroxyamino)-5-[(1S)-1-hydroxyethyl]phenoxy]-N,N-dimethylbenzamide
SMILESC[C@H](O)c1ccc(NO)c(Oc2cccc(C(=O)N(C)C)c2)c1
InChIInChI=1S/C17H20N2O4/c1-11(20)12-7-8-15(18-22)16(10-12)23-14-6-4-5-13(9-14)17(21)19(2)3/h4-11,18,20,22H,1-3H3/t11-/m0/s1
InChIKeyYIOUWEBZKIOOOI-NSHDSACASA-N
MW316.36 g/mol
LogP3.04
Rot. Bonds5

About 3-[2-(hydroxyamino)-5-[(1S)-1-hydroxyethyl]phenoxy]-N,N-dimethylbenzamide

3-[2-(hydroxyamino)-5-[(1S)-1-hydroxyethyl]phenoxy]-N,N-dimethylbenzamide (PubChem CID 126961330) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-[2-(hydroxyamino)-5-[(1S)-1-hydroxyethyl]phenoxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-(hydroxyamino)-5-[(1S)-1-hydroxyethyl]phenoxy]-N,N-dimethylbenzamide
PubChem CID126961330
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name3-[2-(hydroxyamino)-5-[(1S)-1-hydroxyethyl]phenoxy]-N,N-dimethylbenzamide
SMILESC[C@H](O)c1ccc(NO)c(Oc2cccc(C(=O)N(C)C)c2)c1
InChIInChI=1S/C17H20N2O4/c1-11(20)12-7-8-15(18-22)16(10-12)23-14-6-4-5-13(9-14)17(21)19(2)3/h4-11,18,20,22H,1-3H3/t11-/m0/s1
InChIKeyYIOUWEBZKIOOOI-NSHDSACASA-N
XLogP3.04
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-3-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide;3-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4,6-trifluorophenol
CID 167602244
3-[5-(1-dicyclopropylphosphoryloxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide
CID 171449721
3-[(6-fluoro-2-pyridinyl)oxy]-N,N-dimethylbenzamide
CID 23441684
3-[2-(4-fluorophenyl)-2-hydroxyethoxy]-N,N-dimethylbenzamide
CID 109416235
3-(4-amino-3-chlorophenoxy)-N,N-dimethylbenzamide
CID 118138252
3-(1-aminoethyl)-N,N-dimethylbenzamide
CID 70320648
N,N-dimethyl-3-propoxybenzamide
CID 28639811
3-[[4-[[3-(dimethylcarbamoyl)phenoxy]methyl]phenyl]methoxy]-N,N-dimethylbenzamide
CID 167758770
1-(dimethylcarbamoyl)-3-fluorosulfonyloxybenzene
CID 154880190
3-amino-N,N-dimethyl-4-(3-methylphenoxy)benzamide
CID 82993412
4-[5-[1-[bis(methylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide
CID 167664974
3-[5-[(1S)-1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N-methyl-N-(trideuteriomethyl)benzamide
CID 167561633

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxyamino)-5-[(1S)-1-hydroxyethyl]phenoxy]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-(hydroxyamino)-5-[(1S)-1-hydroxyethyl]phenoxy]-N,N-dimethylbenzamide (CID 126961330) is 3-[2-(hydroxyamino)-5-[(1S)-1-hydroxyethyl]phenoxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-(hydroxyamino)-5-[(1S)-1-hydroxyethyl]phenoxy]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-(hydroxyamino)-5-[(1S)-1-hydroxyethyl]phenoxy]-N,N-dimethylbenzamide is C[C@H](O)c1ccc(NO)c(Oc2cccc(C(=O)N(C)C)c2)c1.
What is the InChIKey of 3-[2-(hydroxyamino)-5-[(1S)-1-hydroxyethyl]phenoxy]-N,N-dimethylbenzamide?
The InChIKey is YIOUWEBZKIOOOI-NSHDSACASA-N. The full InChI is InChI=1S/C17H20N2O4/c1-11(20)12-7-8-15(18-22)16(10-12)23-14-6-4-5-13(9-14)17(21)19(2)3/h4-11,18,20,22H,1-3H3/t11-/m0/s1.
What are the key properties of 3-[2-(hydroxyamino)-5-[(1S)-1-hydroxyethyl]phenoxy]-N,N-dimethylbenzamide?
3-[2-(hydroxyamino)-5-[(1S)-1-hydroxyethyl]phenoxy]-N,N-dimethylbenzamide has a molecular weight of 316.36 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxyamino)-5-[(1S)-1-hydroxyethyl]phenoxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 126961330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).