5-[2-[[2-(4-chloro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-2-hydroxybenzamide

C17H18ClN3O6 — CID 70598963

IUPAC5-[2-[[2-(4-chloro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-2-hydroxybenzamide
SMILESNC(=O)c1cc(OCCNCC(O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C17H18ClN3O6/c18-13-3-1-10(7-14(13)21(25)26)16(23)9-20-5-6-27-11-2-4-15(22)12(8-11)17(19)24/h1-4,7-8,16,20,22-23H,5-6,9H2,(H2,19,24)
InChIKeySAVYSZPAELPICI-UHFFFAOYSA-N
MW395.80 g/mol
LogP1.75
Rot. Bonds9

About 5-[2-[[2-(4-chloro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-2-hydroxybenzamide

5-[2-[[2-(4-chloro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-2-hydroxybenzamide (PubChem CID 70598963) has the molecular formula C17H18ClN3O6 and a molecular weight of 395.80 g/mol. Its IUPAC name is 5-[2-[[2-(4-chloro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-[2-[[2-(4-chloro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-2-hydroxybenzamide
PubChem CID70598963
Molecular FormulaC17H18ClN3O6
Molecular Weight395.80 g/mol
Exact Mass395.09
IUPAC Name5-[2-[[2-(4-chloro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-2-hydroxybenzamide
SMILESNC(=O)c1cc(OCCNCC(O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C17H18ClN3O6/c18-13-3-1-10(7-14(13)21(25)26)16(23)9-20-5-6-27-11-2-4-15(22)12(8-11)17(19)24/h1-4,7-8,16,20,22-23H,5-6,9H2,(H2,19,24)
InChIKeySAVYSZPAELPICI-UHFFFAOYSA-N
XLogP1.75
TPSA147.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.80
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-5-[2-[(2-hydroxy-2-phenylethyl)amino]ethoxy]benzamide
CID 23276135
5-[2-[2,2-bis(4-methoxyphenyl)ethylamino]-1-hydroxyethyl]-2-hydroxybenzamide
CID 70142955
5-butoxy-2-nitrobenzamide
CID 70418423
2-[4-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]ethoxy]phenyl]acetamide
CID 22750171
methyl 5-(4-chloro-3-nitrophenoxy)pentanoate
CID 161486740
2-[(4-chloro-3-nitrophenyl)methylamino]-1-(4-fluorophenyl)ethanol
CID 75875476
3-[[2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]propanoic acid
CID 82315313
(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)propan-2-ol
CID 131600174
2-hydroxy-5-[2-[[2-hydroxy-3-[(2-oxo-3H-benzimidazol-1-yl)oxy]propyl]amino]ethoxy]benzamide;hydrochloride
CID 70426742
2-[2-(9H-carbazol-2-yloxy)ethylamino]-1-(3-nitrophenyl)ethanol
CID 18615237
(4-chloro-3-nitrophenyl) carbamate
CID 175197742
4-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 51232675

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-(4-chloro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-2-hydroxybenzamide?
The IUPAC name of 5-[2-[[2-(4-chloro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-2-hydroxybenzamide (CID 70598963) is 5-[2-[[2-(4-chloro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-2-hydroxybenzamide.
What is the SMILES notation for 5-[2-[[2-(4-chloro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-2-hydroxybenzamide?
The canonical SMILES for 5-[2-[[2-(4-chloro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-2-hydroxybenzamide is NC(=O)c1cc(OCCNCC(O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O.
What is the InChIKey of 5-[2-[[2-(4-chloro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-2-hydroxybenzamide?
The InChIKey is SAVYSZPAELPICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O6/c18-13-3-1-10(7-14(13)21(25)26)16(23)9-20-5-6-27-11-2-4-15(22)12(8-11)17(19)24/h1-4,7-8,16,20,22-23H,5-6,9H2,(H2,19,24).
What are the key properties of 5-[2-[[2-(4-chloro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-2-hydroxybenzamide?
5-[2-[[2-(4-chloro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-2-hydroxybenzamide has a molecular weight of 395.80 g/mol, XLogP of 1.75, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2-(4-chloro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-2-hydroxybenzamide is sourced from PubChem (CID 70598963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).