1-N-butyl-3-N-[(2-fluorophenyl)methyl]benzene-1,3-dicarboxamide

C19H21FN2O2 — CID 109051080

IUPAC1-N-butyl-3-N-[(2-fluorophenyl)methyl]benzene-1,3-dicarboxamide
SMILESCCCCNC(=O)c1cccc(C(=O)NCc2ccccc2F)c1
InChIInChI=1S/C19H21FN2O2/c1-2-3-11-21-18(23)14-8-6-9-15(12-14)19(24)22-13-16-7-4-5-10-17(16)20/h4-10,12H,2-3,11,13H2,1H3,(H,21,23)(H,22,24)
InChIKeyMZMSSLWKRNOIQE-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.29
Rot. Bonds7

About 1-N-butyl-3-N-[(2-fluorophenyl)methyl]benzene-1,3-dicarboxamide

1-N-butyl-3-N-[(2-fluorophenyl)methyl]benzene-1,3-dicarboxamide (PubChem CID 109051080) has the molecular formula C19H21FN2O2 and a molecular weight of 328.39 g/mol. Its IUPAC name is 1-N-butyl-3-N-[(2-fluorophenyl)methyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-butyl-3-N-[(2-fluorophenyl)methyl]benzene-1,3-dicarboxamide
PubChem CID109051080
Molecular FormulaC19H21FN2O2
Molecular Weight328.39 g/mol
Exact Mass328.16
IUPAC Name1-N-butyl-3-N-[(2-fluorophenyl)methyl]benzene-1,3-dicarboxamide
SMILESCCCCNC(=O)c1cccc(C(=O)NCc2ccccc2F)c1
InChIInChI=1S/C19H21FN2O2/c1-2-3-11-21-18(23)14-8-6-9-15(12-14)19(24)22-13-16-7-4-5-10-17(16)20/h4-10,12H,2-3,11,13H2,1H3,(H,21,23)(H,22,24)
InChIKeyMZMSSLWKRNOIQE-UHFFFAOYSA-N
XLogP3.29
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-N-butyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109043672
3-N-[(2-fluorophenyl)methyl]-1-N-(3-methoxypropyl)benzene-1,3-dicarboxamide
CID 109052680
4-N-butyl-2-N-[(2-fluorophenyl)methyl]pyridine-2,4-dicarboxamide
CID 109079208
3-N-(2-ethylphenyl)-1-N-[(2-fluorophenyl)methyl]benzene-1,3-dicarboxamide
CID 109054619
N-butyl-2-[(2-fluorophenyl)methylamino]pyridine-4-carboxamide
CID 109165416
2-(butylamino)-N-[(2-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 109248264
3-acetamido-N-[(2-fluorophenyl)methyl]benzamide
CID 8012881
1-N-[(4-chlorophenyl)methyl]-3-N-[(2-fluorophenyl)methyl]benzene-1,3-dicarboxamide
CID 109054581
3-N-cyclopentyl-1-N-[(2-fluorophenyl)methyl]benzene-1,3-dicarboxamide
CID 109051825
3-N-[[2-(hydroxymethyl)phenyl]methyl]-1-N-propylbenzene-1,3-dicarboxamide
CID 111458178
3-(aminomethyl)-N-[(2-fluorophenyl)methyl]benzamide
CID 18070244
4-N-[(2-fluorophenyl)methyl]-1-N-(3-methoxypropyl)benzene-1,4-dicarboxamide
CID 109045263

Frequently Asked Questions

What is the IUPAC name of 1-N-butyl-3-N-[(2-fluorophenyl)methyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-butyl-3-N-[(2-fluorophenyl)methyl]benzene-1,3-dicarboxamide (CID 109051080) is 1-N-butyl-3-N-[(2-fluorophenyl)methyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-butyl-3-N-[(2-fluorophenyl)methyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-butyl-3-N-[(2-fluorophenyl)methyl]benzene-1,3-dicarboxamide is CCCCNC(=O)c1cccc(C(=O)NCc2ccccc2F)c1.
What is the InChIKey of 1-N-butyl-3-N-[(2-fluorophenyl)methyl]benzene-1,3-dicarboxamide?
The InChIKey is MZMSSLWKRNOIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2/c1-2-3-11-21-18(23)14-8-6-9-15(12-14)19(24)22-13-16-7-4-5-10-17(16)20/h4-10,12H,2-3,11,13H2,1H3,(H,21,23)(H,22,24).
What are the key properties of 1-N-butyl-3-N-[(2-fluorophenyl)methyl]benzene-1,3-dicarboxamide?
1-N-butyl-3-N-[(2-fluorophenyl)methyl]benzene-1,3-dicarboxamide has a molecular weight of 328.39 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-3-N-[(2-fluorophenyl)methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 109051080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).