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

C20H21ClFN3O4 — CID 55505548

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(2-methoxyethylamino)-3-nitrobenzamide
SMILESCOCCNc1ccc(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21ClFN3O4/c1-29-10-9-23-18-8-5-13(11-19(18)25(27)28)20(26)24(14-6-7-14)12-15-16(21)3-2-4-17(15)22/h2-5,8,11,14,23H,6-7,9-10,12H2,1H3
InChIKeyUMRKUGLZSNOKJB-UHFFFAOYSA-N
MW421.86 g/mol
LogP4.25
Rot. Bonds9

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

N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(2-methoxyethylamino)-3-nitrobenzamide (PubChem CID 55505548) has the molecular formula C20H21ClFN3O4 and a molecular weight of 421.86 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(2-methoxyethylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(2-methoxyethylamino)-3-nitrobenzamide
PubChem CID55505548
Molecular FormulaC20H21ClFN3O4
Molecular Weight421.86 g/mol
Exact Mass421.12
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(2-methoxyethylamino)-3-nitrobenzamide
SMILESCOCCNc1ccc(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21ClFN3O4/c1-29-10-9-23-18-8-5-13(11-19(18)25(27)28)20(26)24(14-6-7-14)12-15-16(21)3-2-4-17(15)22/h2-5,8,11,14,23H,6-7,9-10,12H2,1H3
InChIKeyUMRKUGLZSNOKJB-UHFFFAOYSA-N
XLogP4.25
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.86
LogP ≤ 54.25
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(cyclopropylamino)-3-nitrobenzamide
CID 16619223
N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-methyl-3-nitrobenzamide
CID 46420693
4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82992510
N-[5-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]-2-methylphenyl]furan-2-carboxamide
CID 55491705
N-cyclohexyl-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 51254591
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
N-(2,3-dihydro-1H-inden-1-yl)-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide
CID 55539921
4-(2-methoxyethylamino)-3-nitro-N-prop-2-ynylbenzamide
CID 18110138
4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742
4-(2-methoxyethylamino)-N-(4-methylcyclohexyl)-3-nitrobenzamide
CID 51255159
[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone
CID 55879029
(2-chloro-6-fluorophenyl)methyl 4-(methylamino)-3-nitrobenzoate
CID 18274690

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(2-methoxyethylamino)-3-nitrobenzamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(2-methoxyethylamino)-3-nitrobenzamide (CID 55505548) is N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(2-methoxyethylamino)-3-nitrobenzamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(2-methoxyethylamino)-3-nitrobenzamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(2-methoxyethylamino)-3-nitrobenzamide is COCCNc1ccc(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(2-methoxyethylamino)-3-nitrobenzamide?
The InChIKey is UMRKUGLZSNOKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O4/c1-29-10-9-23-18-8-5-13(11-19(18)25(27)28)20(26)24(14-6-7-14)12-15-16(21)3-2-4-17(15)22/h2-5,8,11,14,23H,6-7,9-10,12H2,1H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(2-methoxyethylamino)-3-nitrobenzamide?
N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(2-methoxyethylamino)-3-nitrobenzamide has a molecular weight of 421.86 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(2-methoxyethylamino)-3-nitrobenzamide is sourced from PubChem (CID 55505548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).