N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide

C22H20ClFN4O3 — CID 55997835

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide
SMILESCC(Nc1ccc(C(=O)N(C)Cc2c(F)cccc2Cl)cc1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C22H20ClFN4O3/c1-14(19-8-3-4-11-25-19)26-20-10-9-15(12-21(20)28(30)31)22(29)27(2)13-16-17(23)6-5-7-18(16)24/h3-12,14,26H,13H2,1-2H3
InChIKeyYWUROKOHOWJYPN-UHFFFAOYSA-N
MW442.88 g/mol
LogP5.23
Rot. Bonds7

About N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide

N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide (PubChem CID 55997835) has the molecular formula C22H20ClFN4O3 and a molecular weight of 442.88 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide
PubChem CID55997835
Molecular FormulaC22H20ClFN4O3
Molecular Weight442.88 g/mol
Exact Mass442.12
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide
SMILESCC(Nc1ccc(C(=O)N(C)Cc2c(F)cccc2Cl)cc1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C22H20ClFN4O3/c1-14(19-8-3-4-11-25-19)26-20-10-9-15(12-21(20)28(30)31)22(29)27(2)13-16-17(23)6-5-7-18(16)24/h3-12,14,26H,13H2,1-2H3
InChIKeyYWUROKOHOWJYPN-UHFFFAOYSA-N
XLogP5.23
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.88
LogP ≤ 55.23
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'}

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Related Compounds

N-[(2R)-1-amino-1-oxopropan-2-yl]-N-methyl-3-nitro-4-[[(1S)-1-pyridin-2-ylethyl]amino]benzamide
CID 99781849
N-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide
CID 94459880
3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide
CID 55996168
4-chloro-5-fluoro-2-nitro-N-(1-pyridin-2-ylethyl)aniline
CID 66076600
N-cyclopropyl-3-nitro-N-propyl-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide
CID 97185514
N-[2-(methylamino)propyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 120826536
azepan-1-yl-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 51124562
(2R)-3-methyl-2-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]butanoic acid
CID 119368767
azetidin-1-yl-[3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]phenyl]methanone
CID 95044302
2,4-difluoro-5-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]benzamide
CID 56570331
4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 4794792
5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-nitrobenzamide
CID 18079967

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide (CID 55997835) is N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide is CC(Nc1ccc(C(=O)N(C)Cc2c(F)cccc2Cl)cc1[N+](=O)[O-])c1ccccn1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide?
The InChIKey is YWUROKOHOWJYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O3/c1-14(19-8-3-4-11-25-19)26-20-10-9-15(12-21(20)28(30)31)22(29)27(2)13-16-17(23)6-5-7-18(16)24/h3-12,14,26H,13H2,1-2H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide?
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide has a molecular weight of 442.88 g/mol, XLogP of 5.23, 7 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-methyl-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide is sourced from PubChem (CID 55997835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).