N-[4-[3-(ethylaminomethyl)anilino]-4-oxobutyl]-2,4-difluorobenzamide

C20H23F2N3O2 — CID 119438363

IUPACN-[4-[3-(ethylaminomethyl)anilino]-4-oxobutyl]-2,4-difluorobenzamide
SMILESCCNCc1cccc(NC(=O)CCCNC(=O)c2ccc(F)cc2F)c1
InChIInChI=1S/C20H23F2N3O2/c1-2-23-13-14-5-3-6-16(11-14)25-19(26)7-4-10-24-20(27)17-9-8-15(21)12-18(17)22/h3,5-6,8-9,11-12,23H,2,4,7,10,13H2,1H3,(H,24,27)(H,25,26)
InChIKeyKXKWUXIYWCLEFK-UHFFFAOYSA-N
MW375.42 g/mol
LogP3.22
Rot. Bonds9

About N-[4-[3-(ethylaminomethyl)anilino]-4-oxobutyl]-2,4-difluorobenzamide

N-[4-[3-(ethylaminomethyl)anilino]-4-oxobutyl]-2,4-difluorobenzamide (PubChem CID 119438363) has the molecular formula C20H23F2N3O2 and a molecular weight of 375.42 g/mol. Its IUPAC name is N-[4-[3-(ethylaminomethyl)anilino]-4-oxobutyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[3-(ethylaminomethyl)anilino]-4-oxobutyl]-2,4-difluorobenzamide
PubChem CID119438363
Molecular FormulaC20H23F2N3O2
Molecular Weight375.42 g/mol
Exact Mass375.18
IUPAC NameN-[4-[3-(ethylaminomethyl)anilino]-4-oxobutyl]-2,4-difluorobenzamide
SMILESCCNCc1cccc(NC(=O)CCCNC(=O)c2ccc(F)cc2F)c1
InChIInChI=1S/C20H23F2N3O2/c1-2-23-13-14-5-3-6-16(11-14)25-19(26)7-4-10-24-20(27)17-9-8-15(21)12-18(17)22/h3,5-6,8-9,11-12,23H,2,4,7,10,13H2,1H3,(H,24,27)(H,25,26)
InChIKeyKXKWUXIYWCLEFK-UHFFFAOYSA-N
XLogP3.22
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-4-oxobutyl]-2,4-difluorobenzamide
CID 55800405
N-[4-(3-bromoanilino)-4-oxobutyl]-2,4-difluorobenzamide
CID 30448942
N-[4-(3-chloroanilino)-4-oxobutyl]-2,4-difluorobenzamide
CID 30449515
2,4-difluoro-N-[4-oxo-4-(3-propan-2-ylanilino)butyl]benzamide
CID 55376253
2,4-difluoro-N-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]benzamide
CID 46424834
N-[3-[3-[(dimethylamino)methyl]anilino]-3-oxopropyl]-2,4-difluorobenzamide
CID 86932094
2,4-difluoro-N-[4-oxo-4-[4-(phenylcarbamoylamino)anilino]butyl]benzamide
CID 30779997
N-[4-(3,5-dimethylanilino)-4-oxobutyl]-2,4-difluorobenzamide
CID 78802707
N-[4-(benzylamino)-4-oxobutyl]-2,4-difluorobenzamide
CID 29414441
2,4-difluoro-N-[4-(4-methylsulfanylanilino)-4-oxobutyl]benzamide
CID 27365072
N-[4-[3-(cyanomethoxy)anilino]-4-oxobutyl]-2,4-difluorobenzamide
CID 55752228
methyl 3-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]benzoate
CID 30493006

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(ethylaminomethyl)anilino]-4-oxobutyl]-2,4-difluorobenzamide?
The IUPAC name of N-[4-[3-(ethylaminomethyl)anilino]-4-oxobutyl]-2,4-difluorobenzamide (CID 119438363) is N-[4-[3-(ethylaminomethyl)anilino]-4-oxobutyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[4-[3-(ethylaminomethyl)anilino]-4-oxobutyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[4-[3-(ethylaminomethyl)anilino]-4-oxobutyl]-2,4-difluorobenzamide is CCNCc1cccc(NC(=O)CCCNC(=O)c2ccc(F)cc2F)c1.
What is the InChIKey of N-[4-[3-(ethylaminomethyl)anilino]-4-oxobutyl]-2,4-difluorobenzamide?
The InChIKey is KXKWUXIYWCLEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O2/c1-2-23-13-14-5-3-6-16(11-14)25-19(26)7-4-10-24-20(27)17-9-8-15(21)12-18(17)22/h3,5-6,8-9,11-12,23H,2,4,7,10,13H2,1H3,(H,24,27)(H,25,26).
What are the key properties of N-[4-[3-(ethylaminomethyl)anilino]-4-oxobutyl]-2,4-difluorobenzamide?
N-[4-[3-(ethylaminomethyl)anilino]-4-oxobutyl]-2,4-difluorobenzamide has a molecular weight of 375.42 g/mol, XLogP of 3.22, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(ethylaminomethyl)anilino]-4-oxobutyl]-2,4-difluorobenzamide is sourced from PubChem (CID 119438363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).