1-[4-[2-(4-methoxyphenoxy)ethylamino]-3-nitrophenyl]ethanone

C17H18N2O5 — CID 26437143

IUPAC1-[4-[2-(4-methoxyphenoxy)ethylamino]-3-nitrophenyl]ethanone
SMILESCOc1ccc(OCCNc2ccc(C(C)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O5/c1-12(20)13-3-8-16(17(11-13)19(21)22)18-9-10-24-15-6-4-14(23-2)5-7-15/h3-8,11,18H,9-10H2,1-2H3
InChIKeyOWEBVIHUSRQOHN-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.30
Rot. Bonds8

About 1-[4-[2-(4-methoxyphenoxy)ethylamino]-3-nitrophenyl]ethanone

1-[4-[2-(4-methoxyphenoxy)ethylamino]-3-nitrophenyl]ethanone (PubChem CID 26437143) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is 1-[4-[2-(4-methoxyphenoxy)ethylamino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(4-methoxyphenoxy)ethylamino]-3-nitrophenyl]ethanone
PubChem CID26437143
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name1-[4-[2-(4-methoxyphenoxy)ethylamino]-3-nitrophenyl]ethanone
SMILESCOc1ccc(OCCNc2ccc(C(C)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O5/c1-12(20)13-3-8-16(17(11-13)19(21)22)18-9-10-24-15-6-4-14(23-2)5-7-15/h3-8,11,18H,9-10H2,1-2H3
InChIKeyOWEBVIHUSRQOHN-UHFFFAOYSA-N
XLogP3.30
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone
CID 9281280
4-acetyl-2-[2-(4-methoxyphenoxy)ethylamino]benzonitrile
CID 133466180
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
4-methoxy-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 41442755
1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone
CID 98016149
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
2-[2-(4-methoxy-2-nitroanilino)ethoxy]acetic acid
CID 79456576
4-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 51232675
methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
CID 177149291
2-[4-(2-methoxyethoxy)-2-nitroanilino]ethanol
CID 19851150
1-[4-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-nitrophenyl]ethanone
CID 46797882

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-methoxyphenoxy)ethylamino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[2-(4-methoxyphenoxy)ethylamino]-3-nitrophenyl]ethanone (CID 26437143) is 1-[4-[2-(4-methoxyphenoxy)ethylamino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(4-methoxyphenoxy)ethylamino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[2-(4-methoxyphenoxy)ethylamino]-3-nitrophenyl]ethanone is COc1ccc(OCCNc2ccc(C(C)=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[4-[2-(4-methoxyphenoxy)ethylamino]-3-nitrophenyl]ethanone?
The InChIKey is OWEBVIHUSRQOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-12(20)13-3-8-16(17(11-13)19(21)22)18-9-10-24-15-6-4-14(23-2)5-7-15/h3-8,11,18H,9-10H2,1-2H3.
What are the key properties of 1-[4-[2-(4-methoxyphenoxy)ethylamino]-3-nitrophenyl]ethanone?
1-[4-[2-(4-methoxyphenoxy)ethylamino]-3-nitrophenyl]ethanone has a molecular weight of 330.34 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-methoxyphenoxy)ethylamino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 26437143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).