2-[2-(4-nitrophenoxy)ethyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid

C18H19N3O7 — CID 122181600

IUPAC2-[2-(4-nitrophenoxy)ethyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid
SMILESO=C(O)CN(CCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19N3O7/c22-18(23)13-19(10-9-14-1-3-15(4-2-14)20(24)25)11-12-28-17-7-5-16(6-8-17)21(26)27/h1-8H,9-13H2,(H,22,23)
InChIKeyAFAKQMFVFSCGKW-UHFFFAOYSA-N
MW389.36 g/mol
LogP2.51
Rot. Bonds11

About 2-[2-(4-nitrophenoxy)ethyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid

2-[2-(4-nitrophenoxy)ethyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid (PubChem CID 122181600) has the molecular formula C18H19N3O7 and a molecular weight of 389.36 g/mol. Its IUPAC name is 2-[2-(4-nitrophenoxy)ethyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(4-nitrophenoxy)ethyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid
PubChem CID122181600
Molecular FormulaC18H19N3O7
Molecular Weight389.36 g/mol
Exact Mass389.12
IUPAC Name2-[2-(4-nitrophenoxy)ethyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid
SMILESO=C(O)CN(CCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19N3O7/c22-18(23)13-19(10-9-14-1-3-15(4-2-14)20(24)25)11-12-28-17-7-5-16(6-8-17)21(26)27/h1-8H,9-13H2,(H,22,23)
InChIKeyAFAKQMFVFSCGKW-UHFFFAOYSA-N
XLogP2.51
TPSA136.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-Methyl-2-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 14645090
N-((Phenylmethoxy)carbonyl)glycine 4-nitrophenyl ester
CID 15616
Mls002706796
CID 273306
1-Benzyl 2-(4-nitrophenyl) pyrrolidine-1,2-dicarboxylate
CID 102970
N-methyl-4-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 14645095
3-Methyl-1-[3-(4-nitrophenoxy)propyl]piperidine oxalate
CID 2934328
2-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 11056631
4-[2-(3-Methyl-4-nitrophenoxy)ethyl]morpholine oxalate
CID 2922244
1-[2-(3-Methyl-4-nitrophenoxy)ethyl]pyrrolidine oxalate
CID 2922937
2,6-Dimethyl-4-[2-(3-methyl-4-nitrophenoxy)ethyl]morpholine oxalate
CID 2935643
1-[2-(3-Methyl-4-nitrophenoxy)ethyl]azepane oxalate
CID 2944570
2-[4-(4-Nitrophenoxy)butyl]-1,2,3,4-tetrahydroisoquinoline oxalate
CID 2949080

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-nitrophenoxy)ethyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid?
The IUPAC name of 2-[2-(4-nitrophenoxy)ethyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid (CID 122181600) is 2-[2-(4-nitrophenoxy)ethyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-(4-nitrophenoxy)ethyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-(4-nitrophenoxy)ethyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid is O=C(O)CN(CCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-(4-nitrophenoxy)ethyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid?
The InChIKey is AFAKQMFVFSCGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O7/c22-18(23)13-19(10-9-14-1-3-15(4-2-14)20(24)25)11-12-28-17-7-5-16(6-8-17)21(26)27/h1-8H,9-13H2,(H,22,23).
What are the key properties of 2-[2-(4-nitrophenoxy)ethyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid?
2-[2-(4-nitrophenoxy)ethyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid has a molecular weight of 389.36 g/mol, XLogP of 2.51, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-nitrophenoxy)ethyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid is sourced from PubChem (CID 122181600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).