N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(cyclopropylamino)-3-nitrobenzamide

C20H19ClFN3O3 — CID 16619223

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(cyclopropylamino)-3-nitrobenzamide
SMILESO=C(c1ccc(NC2CC2)c([N+](=O)[O-])c1)N(Cc1c(F)cccc1Cl)C1CC1
InChIInChI=1S/C20H19ClFN3O3/c21-16-2-1-3-17(22)15(16)11-24(14-7-8-14)20(26)12-4-9-18(23-13-5-6-13)19(10-12)25(27)28/h1-4,9-10,13-14,23H,5-8,11H2
InChIKeyAQRIRLKTPAQTHL-UHFFFAOYSA-N
MW403.84 g/mol
LogP4.77
Rot. Bonds7

About N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(cyclopropylamino)-3-nitrobenzamide

N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(cyclopropylamino)-3-nitrobenzamide (PubChem CID 16619223) has the molecular formula C20H19ClFN3O3 and a molecular weight of 403.84 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(cyclopropylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(cyclopropylamino)-3-nitrobenzamide
PubChem CID16619223
Molecular FormulaC20H19ClFN3O3
Molecular Weight403.84 g/mol
Exact Mass403.11
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(cyclopropylamino)-3-nitrobenzamide
SMILESO=C(c1ccc(NC2CC2)c([N+](=O)[O-])c1)N(Cc1c(F)cccc1Cl)C1CC1
InChIInChI=1S/C20H19ClFN3O3/c21-16-2-1-3-17(22)15(16)11-24(14-7-8-14)20(26)12-4-9-18(23-13-5-6-13)19(10-12)25(27)28/h1-4,9-10,13-14,23H,5-8,11H2
InChIKeyAQRIRLKTPAQTHL-UHFFFAOYSA-N
XLogP4.77
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-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

N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-methyl-3-nitrobenzamide
CID 46420693
N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 55505548
N-[(4-chlorophenyl)methyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide
CID 26594047
N-[(2-chloro-6-fluorophenyl)methyl]-4-cyano-N-cyclopropylbenzamide
CID 17491721
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide
CID 112791866
4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 4794792
N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide
CID 18884103
4-(cyclopropylamino)-N-methyl-N-[(2-methylphenyl)methyl]-3-nitrobenzamide
CID 9368521
[4-(cyclopropylamino)-3-nitrophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 26590612
4-(cyclopropylamino)-N'-[2-(2-fluorophenoxy)acetyl]-3-nitrobenzohydrazide
CID 9158207
N-[5-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]-2-methylphenyl]furan-2-carboxamide
CID 55491705
4-(cyclopropylamino)-N-(2,5-dichlorophenyl)-3-nitrobenzamide
CID 55335047

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(cyclopropylamino)-3-nitrobenzamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(cyclopropylamino)-3-nitrobenzamide (CID 16619223) is N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(cyclopropylamino)-3-nitrobenzamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(cyclopropylamino)-3-nitrobenzamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(cyclopropylamino)-3-nitrobenzamide is O=C(c1ccc(NC2CC2)c([N+](=O)[O-])c1)N(Cc1c(F)cccc1Cl)C1CC1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(cyclopropylamino)-3-nitrobenzamide?
The InChIKey is AQRIRLKTPAQTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O3/c21-16-2-1-3-17(22)15(16)11-24(14-7-8-14)20(26)12-4-9-18(23-13-5-6-13)19(10-12)25(27)28/h1-4,9-10,13-14,23H,5-8,11H2.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(cyclopropylamino)-3-nitrobenzamide?
N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(cyclopropylamino)-3-nitrobenzamide has a molecular weight of 403.84 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(cyclopropylamino)-3-nitrobenzamide is sourced from PubChem (CID 16619223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).