1-N-butyl-4-chloro-2-N-[(2-fluorophenyl)methylideneamino]benzene-1,2-dicarboxamide

C19H19ClFN3O2 — CID 75212111

IUPAC1-N-butyl-4-chloro-2-N-[(2-fluorophenyl)methylideneamino]benzene-1,2-dicarboxamide
SMILESCCCCNC(=O)c1ccc(Cl)cc1C(=O)NN=Cc1ccccc1F
InChIInChI=1S/C19H19ClFN3O2/c1-2-3-10-22-18(25)15-9-8-14(20)11-16(15)19(26)24-23-12-13-6-4-5-7-17(13)21/h4-9,11-12H,2-3,10H2,1H3,(H,22,25)(H,24,26)
InChIKeyOXOWFAJYHWGELM-UHFFFAOYSA-N
MW375.83 g/mol
LogP3.77
Rot. Bonds7

About 1-N-butyl-4-chloro-2-N-[(2-fluorophenyl)methylideneamino]benzene-1,2-dicarboxamide

1-N-butyl-4-chloro-2-N-[(2-fluorophenyl)methylideneamino]benzene-1,2-dicarboxamide (PubChem CID 75212111) has the molecular formula C19H19ClFN3O2 and a molecular weight of 375.83 g/mol. Its IUPAC name is 1-N-butyl-4-chloro-2-N-[(2-fluorophenyl)methylideneamino]benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-butyl-4-chloro-2-N-[(2-fluorophenyl)methylideneamino]benzene-1,2-dicarboxamide
PubChem CID75212111
Molecular FormulaC19H19ClFN3O2
Molecular Weight375.83 g/mol
Exact Mass375.11
IUPAC Name1-N-butyl-4-chloro-2-N-[(2-fluorophenyl)methylideneamino]benzene-1,2-dicarboxamide
SMILESCCCCNC(=O)c1ccc(Cl)cc1C(=O)NN=Cc1ccccc1F
InChIInChI=1S/C19H19ClFN3O2/c1-2-3-10-22-18(25)15-9-8-14(20)11-16(15)19(26)24-23-12-13-6-4-5-7-17(13)21/h4-9,11-12H,2-3,10H2,1H3,(H,22,25)(H,24,26)
InChIKeyOXOWFAJYHWGELM-UHFFFAOYSA-N
XLogP3.77
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(Z)-(2-fluorophenyl)methylideneamino]-2-hydroxybenzamide
CID 5405746
2-fluoro-N-[(2-fluorophenyl)methylideneamino]benzamide
CID 2593233
5-chloro-2-fluoro-N-octylbenzamide
CID 113337139
N-[(2-fluorophenyl)methylideneamino]-2-hydroxybenzamide
CID 674709
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-2-fluorobenzamide
CID 6299939
N-[(E)-(2-fluorophenyl)methylideneamino]-2,4-dihydroxybenzamide
CID 5333882
N-butyl-4-chloro-2-iodobenzamide
CID 172647444
N,N'-bis[(2-fluorophenyl)methylideneamino]heptanediamide
CID 4059659
2-chloro-N-[(2-fluorophenyl)methylideneamino]-4-nitrobenzamide
CID 4520200
N-[(E)-(2-fluorophenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 6893755
N-[(Z)-(2-fluorophenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 5412703
N-butyl-5-chloro-2-hydrazinylbenzamide
CID 62238150

Frequently Asked Questions

What is the IUPAC name of 1-N-butyl-4-chloro-2-N-[(2-fluorophenyl)methylideneamino]benzene-1,2-dicarboxamide?
The IUPAC name of 1-N-butyl-4-chloro-2-N-[(2-fluorophenyl)methylideneamino]benzene-1,2-dicarboxamide (CID 75212111) is 1-N-butyl-4-chloro-2-N-[(2-fluorophenyl)methylideneamino]benzene-1,2-dicarboxamide.
What is the SMILES notation for 1-N-butyl-4-chloro-2-N-[(2-fluorophenyl)methylideneamino]benzene-1,2-dicarboxamide?
The canonical SMILES for 1-N-butyl-4-chloro-2-N-[(2-fluorophenyl)methylideneamino]benzene-1,2-dicarboxamide is CCCCNC(=O)c1ccc(Cl)cc1C(=O)NN=Cc1ccccc1F.
What is the InChIKey of 1-N-butyl-4-chloro-2-N-[(2-fluorophenyl)methylideneamino]benzene-1,2-dicarboxamide?
The InChIKey is OXOWFAJYHWGELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O2/c1-2-3-10-22-18(25)15-9-8-14(20)11-16(15)19(26)24-23-12-13-6-4-5-7-17(13)21/h4-9,11-12H,2-3,10H2,1H3,(H,22,25)(H,24,26).
What are the key properties of 1-N-butyl-4-chloro-2-N-[(2-fluorophenyl)methylideneamino]benzene-1,2-dicarboxamide?
1-N-butyl-4-chloro-2-N-[(2-fluorophenyl)methylideneamino]benzene-1,2-dicarboxamide has a molecular weight of 375.83 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-4-chloro-2-N-[(2-fluorophenyl)methylideneamino]benzene-1,2-dicarboxamide is sourced from PubChem (CID 75212111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).