N'-benzyl-N-[(4-fluorophenyl)methyl]-N'-methylbut-2-enediamide

C19H19FN2O2 — CID 73386163

IUPACN'-benzyl-N-[(4-fluorophenyl)methyl]-N'-methylbut-2-enediamide
SMILESCN(Cc1ccccc1)C(=O)C=CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H19FN2O2/c1-22(14-16-5-3-2-4-6-16)19(24)12-11-18(23)21-13-15-7-9-17(20)10-8-15/h2-12H,13-14H2,1H3,(H,21,23)
InChIKeyITZHJHMMKMLNMS-UHFFFAOYSA-N
MW326.37 g/mol
LogP2.66
Rot. Bonds6

About N'-benzyl-N-[(4-fluorophenyl)methyl]-N'-methylbut-2-enediamide

N'-benzyl-N-[(4-fluorophenyl)methyl]-N'-methylbut-2-enediamide (PubChem CID 73386163) has the molecular formula C19H19FN2O2 and a molecular weight of 326.37 g/mol. Its IUPAC name is N'-benzyl-N-[(4-fluorophenyl)methyl]-N'-methylbut-2-enediamide.

Molecular Properties

Compound NameN'-benzyl-N-[(4-fluorophenyl)methyl]-N'-methylbut-2-enediamide
PubChem CID73386163
Molecular FormulaC19H19FN2O2
Molecular Weight326.37 g/mol
Exact Mass326.14
IUPAC NameN'-benzyl-N-[(4-fluorophenyl)methyl]-N'-methylbut-2-enediamide
SMILESCN(Cc1ccccc1)C(=O)C=CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H19FN2O2/c1-22(14-16-5-3-2-4-6-16)19(24)12-11-18(23)21-13-15-7-9-17(20)10-8-15/h2-12H,13-14H2,1H3,(H,21,23)
InChIKeyITZHJHMMKMLNMS-UHFFFAOYSA-N
XLogP2.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoic acid
CID 711811
1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 110951200
N-benzyl-4-fluoro-N-methylbenzamide
CID 669229
4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoate
CID 4740167
(E)-N-benzyl-4-oxopent-2-enamide
CID 131237691
1-benzyl-1-ethyl-3-[(4-fluorophenyl)methyl]urea
CID 38151425
(2Z,4Z)-N,N'-dibenzylhexa-2,4-dienediamide
CID 102438932
1-benzyl-3-[(4-fluorophenyl)methyl]-1-phenylurea
CID 108867698
N-benzyl-3-(3-fluorophenyl)-N-methylprop-2-enamide
CID 78774303
N'-benzyl-N'-ethyl-N-[(4-fluorophenyl)methyl]oxamide
CID 108523264
4-N-benzyl-2-N-[(4-fluorophenyl)methyl]-4-N-methylpyridine-2,4-dicarboxamide
CID 109086169
N-benzyl-N'-[(4-fluorophenyl)methyl]butanediamide
CID 91939014

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[(4-fluorophenyl)methyl]-N'-methylbut-2-enediamide?
The IUPAC name of N'-benzyl-N-[(4-fluorophenyl)methyl]-N'-methylbut-2-enediamide (CID 73386163) is N'-benzyl-N-[(4-fluorophenyl)methyl]-N'-methylbut-2-enediamide.
What is the SMILES notation for N'-benzyl-N-[(4-fluorophenyl)methyl]-N'-methylbut-2-enediamide?
The canonical SMILES for N'-benzyl-N-[(4-fluorophenyl)methyl]-N'-methylbut-2-enediamide is CN(Cc1ccccc1)C(=O)C=CC(=O)NCc1ccc(F)cc1.
What is the InChIKey of N'-benzyl-N-[(4-fluorophenyl)methyl]-N'-methylbut-2-enediamide?
The InChIKey is ITZHJHMMKMLNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2/c1-22(14-16-5-3-2-4-6-16)19(24)12-11-18(23)21-13-15-7-9-17(20)10-8-15/h2-12H,13-14H2,1H3,(H,21,23).
What are the key properties of N'-benzyl-N-[(4-fluorophenyl)methyl]-N'-methylbut-2-enediamide?
N'-benzyl-N-[(4-fluorophenyl)methyl]-N'-methylbut-2-enediamide has a molecular weight of 326.37 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[(4-fluorophenyl)methyl]-N'-methylbut-2-enediamide is sourced from PubChem (CID 73386163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).