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

C17H18N2O4 — CID 9281280

IUPAC1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone
SMILESCOc1ccc(CCNc2ccc(C(C)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O4/c1-12(20)14-5-8-16(17(11-14)19(21)22)18-10-9-13-3-6-15(23-2)7-4-13/h3-8,11,18H,9-10H2,1-2H3
InChIKeyRHQNRMUUXLOTDG-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.46
Rot. Bonds7

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

1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone (PubChem CID 9281280) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone
PubChem CID9281280
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone
SMILESCOc1ccc(CCNc2ccc(C(C)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O4/c1-12(20)14-5-8-16(17(11-14)19(21)22)18-10-9-13-3-6-15(23-2)7-4-13/h3-8,11,18H,9-10H2,1-2H3
InChIKeyRHQNRMUUXLOTDG-UHFFFAOYSA-N
XLogP3.46
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[4-[2-(4-methoxyphenoxy)ethylamino]-3-nitrophenyl]ethanone
CID 26437143
N-[4-[2-(4-acetyl-2-nitroanilino)ethyl]phenyl]acetamide
CID 133288010
N-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline
CID 9281277
4-iodo-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 66065256
methyl 4-[2-(4-bromophenyl)ethylamino]-3-nitrobenzoate
CID 126455332
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
2-hydroxy-1-[4-[(4-methoxyphenyl)methylamino]-3-nitrophenyl]ethanone
CID 70645631
1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone
CID 98016149
5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 115469569
4-[2-(4-methoxyphenyl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 3953859
4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzamide
CID 9311170
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-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone (CID 9281280) is 1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone is COc1ccc(CCNc2ccc(C(C)=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone?
The InChIKey is RHQNRMUUXLOTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-12(20)14-5-8-16(17(11-14)19(21)22)18-10-9-13-3-6-15(23-2)7-4-13/h3-8,11,18H,9-10H2,1-2H3.
What are the key properties of 1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone?
1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone has a molecular weight of 314.34 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 9281280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).