4-fluoro-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-nitroaniline

C18H21FN2O5 — CID 55830532

IUPAC4-fluoro-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-nitroaniline
SMILESCOCCOc1ccc(C(C)Nc2ccc(F)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C18H21FN2O5/c1-12(20-15-6-5-14(19)11-16(15)21(22)23)13-4-7-17(18(10-13)25-3)26-9-8-24-2/h4-7,10-12,20H,8-9H2,1-3H3
InChIKeyRZIVESQVRJBYQF-UHFFFAOYSA-N
MW364.37 g/mol
LogP3.94
Rot. Bonds9

About 4-fluoro-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-nitroaniline

4-fluoro-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-nitroaniline (PubChem CID 55830532) has the molecular formula C18H21FN2O5 and a molecular weight of 364.37 g/mol. Its IUPAC name is 4-fluoro-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-fluoro-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-nitroaniline
PubChem CID55830532
Molecular FormulaC18H21FN2O5
Molecular Weight364.37 g/mol
Exact Mass364.14
IUPAC Name4-fluoro-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-nitroaniline
SMILESCOCCOc1ccc(C(C)Nc2ccc(F)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C18H21FN2O5/c1-12(20-15-6-5-14(19)11-16(15)21(22)23)13-4-7-17(18(10-13)25-3)26-9-8-24-2/h4-7,10-12,20H,8-9H2,1-3H3
InChIKeyRZIVESQVRJBYQF-UHFFFAOYSA-N
XLogP3.94
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 53.94
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'}

Analyze 4-fluoro-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[1-(4-chloro-2-nitroanilino)ethyl]-2-methoxyphenoxy]ethanol
CID 60506217
N-[2-(dimethylamino)ethyl]-4-[1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethylamino]-3-nitrobenzenesulfonamide
CID 55829465
4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-3-nitrobenzonitrile
CID 18200046
4-fluoro-2-nitro-N-pentan-3-ylaniline
CID 43218109
2,6-difluoro-N-[(1S)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]benzamide
CID 51954351
4-fluoro-N-[1-(5-fluoro-2-pyridinyl)ethyl]-2-nitroaniline
CID 83117435
4-fluoro-2-iodo-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 79758381
4-fluoro-2-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 43222089
2-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-5-fluoroaniline
CID 107633267
5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 46585062
5-[(1R)-1-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one
CID 94182842
2,4-difluoro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 43097830

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-nitroaniline?
The IUPAC name of 4-fluoro-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-nitroaniline (CID 55830532) is 4-fluoro-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-nitroaniline.
What is the SMILES notation for 4-fluoro-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-nitroaniline?
The canonical SMILES for 4-fluoro-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-nitroaniline is COCCOc1ccc(C(C)Nc2ccc(F)cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of 4-fluoro-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-nitroaniline?
The InChIKey is RZIVESQVRJBYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O5/c1-12(20-15-6-5-14(19)11-16(15)21(22)23)13-4-7-17(18(10-13)25-3)26-9-8-24-2/h4-7,10-12,20H,8-9H2,1-3H3.
What are the key properties of 4-fluoro-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-nitroaniline?
4-fluoro-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-nitroaniline has a molecular weight of 364.37 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-nitroaniline is sourced from PubChem (CID 55830532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).