N-[4-(4-chlorophenoxy)butyl]-4-(cyclopropylamino)-3-nitrobenzamide

C20H22ClN3O4 — CID 24533644

IUPACN-[4-(4-chlorophenoxy)butyl]-4-(cyclopropylamino)-3-nitrobenzamide
SMILESO=C(NCCCCOc1ccc(Cl)cc1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22ClN3O4/c21-15-4-8-17(9-5-15)28-12-2-1-11-22-20(25)14-3-10-18(23-16-6-7-16)19(13-14)24(26)27/h3-5,8-10,13,16,23H,1-2,6-7,11-12H2,(H,22,25)
InChIKeyXWTOVPWHENYNAG-UHFFFAOYSA-N
MW403.87 g/mol
LogP4.41
Rot. Bonds10

About N-[4-(4-chlorophenoxy)butyl]-4-(cyclopropylamino)-3-nitrobenzamide

N-[4-(4-chlorophenoxy)butyl]-4-(cyclopropylamino)-3-nitrobenzamide (PubChem CID 24533644) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is N-[4-(4-chlorophenoxy)butyl]-4-(cyclopropylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenoxy)butyl]-4-(cyclopropylamino)-3-nitrobenzamide
PubChem CID24533644
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC NameN-[4-(4-chlorophenoxy)butyl]-4-(cyclopropylamino)-3-nitrobenzamide
SMILESO=C(NCCCCOc1ccc(Cl)cc1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22ClN3O4/c21-15-4-8-17(9-5-15)28-12-2-1-11-22-20(25)14-3-10-18(23-16-6-7-16)19(13-14)24(26)27/h3-5,8-10,13,16,23H,1-2,6-7,11-12H2,(H,22,25)
InChIKeyXWTOVPWHENYNAG-UHFFFAOYSA-N
XLogP4.41
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[4-(4-chlorophenoxy)butyl]-4-(cyclopropylamino)-3-nitrobenzamide 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-chloro-N-[4-(4-chlorophenoxy)butyl]-3-nitrobenzamide
CID 16571869
4-(cyclopropylamino)-N'-(4-ethoxybenzoyl)-3-nitrobenzohydrazide
CID 9160811
N-[3-(azepan-1-yl)propyl]-4-(cyclopropylamino)-3-nitrobenzamide
CID 27032497
N-(4-butoxy-2-methylphenyl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 52719706
4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide
CID 111433560
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
4-(cyclopropylamino)-N-(2,5-dichlorophenyl)-3-nitrobenzamide
CID 55335047
4-(cyclopropylamino)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide
CID 51951868
4-(cyclopropylamino)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide
CID 26994620
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
4-(cyclopropylamino)-N-(3-imidazol-1-ylpropyl)-3-nitrobenzamide
CID 35513167
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(cyclopropylamino)-3-nitrobenzamide
CID 26186662

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenoxy)butyl]-4-(cyclopropylamino)-3-nitrobenzamide?
The IUPAC name of N-[4-(4-chlorophenoxy)butyl]-4-(cyclopropylamino)-3-nitrobenzamide (CID 24533644) is N-[4-(4-chlorophenoxy)butyl]-4-(cyclopropylamino)-3-nitrobenzamide.
What is the SMILES notation for N-[4-(4-chlorophenoxy)butyl]-4-(cyclopropylamino)-3-nitrobenzamide?
The canonical SMILES for N-[4-(4-chlorophenoxy)butyl]-4-(cyclopropylamino)-3-nitrobenzamide is O=C(NCCCCOc1ccc(Cl)cc1)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[4-(4-chlorophenoxy)butyl]-4-(cyclopropylamino)-3-nitrobenzamide?
The InChIKey is XWTOVPWHENYNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c21-15-4-8-17(9-5-15)28-12-2-1-11-22-20(25)14-3-10-18(23-16-6-7-16)19(13-14)24(26)27/h3-5,8-10,13,16,23H,1-2,6-7,11-12H2,(H,22,25).
What are the key properties of N-[4-(4-chlorophenoxy)butyl]-4-(cyclopropylamino)-3-nitrobenzamide?
N-[4-(4-chlorophenoxy)butyl]-4-(cyclopropylamino)-3-nitrobenzamide has a molecular weight of 403.87 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenoxy)butyl]-4-(cyclopropylamino)-3-nitrobenzamide is sourced from PubChem (CID 24533644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).