N-[4-[(3-acetamidophenyl)methylamino]-4-oxobutyl]-4-fluorobenzamide

C20H22FN3O3 — CID 47070838

IUPACN-[4-[(3-acetamidophenyl)methylamino]-4-oxobutyl]-4-fluorobenzamide
SMILESCC(=O)Nc1cccc(CNC(=O)CCCNC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C20H22FN3O3/c1-14(25)24-18-5-2-4-15(12-18)13-23-19(26)6-3-11-22-20(27)16-7-9-17(21)10-8-16/h2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,22,27)(H,23,26)(H,24,25)
InChIKeyTUUXZBSWUAVOGN-UHFFFAOYSA-N
MW371.41 g/mol
LogP2.61
Rot. Bonds8

About N-[4-[(3-acetamidophenyl)methylamino]-4-oxobutyl]-4-fluorobenzamide

N-[4-[(3-acetamidophenyl)methylamino]-4-oxobutyl]-4-fluorobenzamide (PubChem CID 47070838) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is N-[4-[(3-acetamidophenyl)methylamino]-4-oxobutyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[(3-acetamidophenyl)methylamino]-4-oxobutyl]-4-fluorobenzamide
PubChem CID47070838
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC NameN-[4-[(3-acetamidophenyl)methylamino]-4-oxobutyl]-4-fluorobenzamide
SMILESCC(=O)Nc1cccc(CNC(=O)CCCNC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C20H22FN3O3/c1-14(25)24-18-5-2-4-15(12-18)13-23-19(26)6-3-11-22-20(27)16-7-9-17(21)10-8-16/h2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,22,27)(H,23,26)(H,24,25)
InChIKeyTUUXZBSWUAVOGN-UHFFFAOYSA-N
XLogP2.61
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.61
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

4-methoxy-N-[4-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methylamino]-4-oxobutyl]benzamide
CID 55958304
N-[4-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-4-oxobutyl]-2,4-difluorobenzamide
CID 55800405
4-fluoro-N-[3-[[3-(2-hydroxyphenyl)propanoylamino]methyl]phenyl]benzamide
CID 51121607
4-fluoro-N-[4-[[2-(hydroxymethyl)phenyl]methylamino]-4-oxobutyl]benzamide
CID 110908778
N-[4-[3-(ethylaminomethyl)anilino]-4-oxobutyl]-2,4-difluorobenzamide
CID 119438363
2,4-difluoro-N-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]benzamide
CID 46424834
3-bromo-N-[2-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]-2-oxoethyl]benzamide
CID 55948110
4-tert-butyl-N-[3-[[3-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropyl]benzamide
CID 33024025
N-[3-[[(4-acetamidobenzoyl)amino]methyl]phenyl]-4-methylbenzamide
CID 60535740
N-[2-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 55947983
N-[4-[[3-(methoxymethyl)phenyl]methylamino]-4-oxobutyl]benzamide
CID 46487585
4-fluoro-N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]phenyl]benzamide
CID 55893772

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-acetamidophenyl)methylamino]-4-oxobutyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[(3-acetamidophenyl)methylamino]-4-oxobutyl]-4-fluorobenzamide (CID 47070838) is N-[4-[(3-acetamidophenyl)methylamino]-4-oxobutyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[(3-acetamidophenyl)methylamino]-4-oxobutyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[(3-acetamidophenyl)methylamino]-4-oxobutyl]-4-fluorobenzamide is CC(=O)Nc1cccc(CNC(=O)CCCNC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of N-[4-[(3-acetamidophenyl)methylamino]-4-oxobutyl]-4-fluorobenzamide?
The InChIKey is TUUXZBSWUAVOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-14(25)24-18-5-2-4-15(12-18)13-23-19(26)6-3-11-22-20(27)16-7-9-17(21)10-8-16/h2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,22,27)(H,23,26)(H,24,25).
What are the key properties of N-[4-[(3-acetamidophenyl)methylamino]-4-oxobutyl]-4-fluorobenzamide?
N-[4-[(3-acetamidophenyl)methylamino]-4-oxobutyl]-4-fluorobenzamide has a molecular weight of 371.41 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-acetamidophenyl)methylamino]-4-oxobutyl]-4-fluorobenzamide is sourced from PubChem (CID 47070838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).