2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide

C17H17ClN2O5 — CID 9022493

IUPAC2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide
SMILESCCOc1ccc(OCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C17H17ClN2O5/c1-2-24-13-4-6-14(7-5-13)25-10-9-19-17(21)15-11-12(20(22)23)3-8-16(15)18/h3-8,11H,2,9-10H2,1H3,(H,19,21)
InChIKeyXEHKAJAVGQMKGA-UHFFFAOYSA-N
MW364.79 g/mol
LogP3.46
Rot. Bonds8

About 2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide

2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide (PubChem CID 9022493) has the molecular formula C17H17ClN2O5 and a molecular weight of 364.79 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide
PubChem CID9022493
Molecular FormulaC17H17ClN2O5
Molecular Weight364.79 g/mol
Exact Mass364.08
IUPAC Name2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide
SMILESCCOc1ccc(OCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C17H17ClN2O5/c1-2-24-13-4-6-14(7-5-13)25-10-9-19-17(21)15-11-12(20(22)23)3-8-16(15)18/h3-8,11H,2,9-10H2,1H3,(H,19,21)
InChIKeyXEHKAJAVGQMKGA-UHFFFAOYSA-N
XLogP3.46
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(dimethylamino)-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide
CID 9308313
N-[2-[4-(carbamoylamino)phenoxy]ethyl]-2-chloro-5-nitrobenzamide
CID 139950443
N-[2-(4-benzamidophenoxy)ethyl]-2-chloro-5-nitrobenzamide
CID 139950405
N-[2-(3-aminophenoxy)ethyl]-2-chloro-5-nitrobenzamide
CID 139950400
2-(2-chloro-4-nitrophenoxy)-N-[2-(4-ethoxyphenoxy)ethyl]acetamide
CID 8587894
2-chloro-N-[1-(4-ethoxyphenyl)ethyl]-5-nitrobenzamide
CID 46763777
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2-chloro-N-[2-[3-(methanesulfonamido)phenoxy]ethyl]-5-nitrobenzamide
CID 139950417
2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide
CID 60789022
2-chloro-5-nitro-N-(4-pentoxyphenyl)benzamide
CID 19171139
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
2-chloro-N-heptyl-5-nitrobenzamide
CID 5111149

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide (CID 9022493) is 2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide is CCOc1ccc(OCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide?
The InChIKey is XEHKAJAVGQMKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5/c1-2-24-13-4-6-14(7-5-13)25-10-9-19-17(21)15-11-12(20(22)23)3-8-16(15)18/h3-8,11H,2,9-10H2,1H3,(H,19,21).
What are the key properties of 2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide?
2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide has a molecular weight of 364.79 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide is sourced from PubChem (CID 9022493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).