4-fluoro-5-methoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-2-nitroaniline

C15H22FN3O3 — CID 133374055

IUPAC4-fluoro-5-methoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-2-nitroaniline
SMILESCOc1cc(NCCN2CCCCC2C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C15H22FN3O3/c1-11-5-3-4-7-18(11)8-6-17-13-10-15(22-2)12(16)9-14(13)19(20)21/h9-11,17H,3-8H2,1-2H3
InChIKeyKAWAUBYGAPSGID-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.03
Rot. Bonds6

About 4-fluoro-5-methoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-2-nitroaniline

4-fluoro-5-methoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-2-nitroaniline (PubChem CID 133374055) has the molecular formula C15H22FN3O3 and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-fluoro-5-methoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-fluoro-5-methoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-2-nitroaniline
PubChem CID133374055
Molecular FormulaC15H22FN3O3
Molecular Weight311.36 g/mol
Exact Mass311.16
IUPAC Name4-fluoro-5-methoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-2-nitroaniline
SMILESCOc1cc(NCCN2CCCCC2C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C15H22FN3O3/c1-11-5-3-4-7-18(11)8-6-17-13-10-15(22-2)12(16)9-14(13)19(20)21/h9-11,17H,3-8H2,1-2H3
InChIKeyKAWAUBYGAPSGID-UHFFFAOYSA-N
XLogP3.03
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.03
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'}

Analyze 4-fluoro-5-methoxy-N-[2-(2-methylpiperidin-1-yl)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

4-fluoro-5-methoxy-2-nitro-N-(2-piperazin-1-ylethyl)aniline
CID 63599747
N,N-diethyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]-3-nitrobenzenesulfonamide
CID 42962405
4-fluoro-5-methoxy-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline
CID 114794371
4-iodo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
CID 66065862
5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
CID 115469571
5-bromo-4-fluoro-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline
CID 116737014
2-N-(4-fluoro-5-methoxy-2-nitrophenyl)cyclohexane-1,2-diamine
CID 63597632
methyl 4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]cyclohexane-1-carboxylate
CID 70856081
1-cyclopropyl-N'-(4-fluoro-5-methoxy-2-nitrophenyl)ethane-1,2-diamine
CID 115301540
4-fluoro-5-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline
CID 103591567
N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
CID 43080890
4-fluoro-5-methoxy-N-[(4-methylmorpholin-2-yl)methyl]-2-nitroaniline
CID 133360531

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-2-nitroaniline?
The IUPAC name of 4-fluoro-5-methoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-2-nitroaniline (CID 133374055) is 4-fluoro-5-methoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 4-fluoro-5-methoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 4-fluoro-5-methoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-2-nitroaniline is COc1cc(NCCN2CCCCC2C)c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-fluoro-5-methoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-2-nitroaniline?
The InChIKey is KAWAUBYGAPSGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O3/c1-11-5-3-4-7-18(11)8-6-17-13-10-15(22-2)12(16)9-14(13)19(20)21/h9-11,17H,3-8H2,1-2H3.
What are the key properties of 4-fluoro-5-methoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-2-nitroaniline?
4-fluoro-5-methoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-2-nitroaniline has a molecular weight of 311.36 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 133374055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).