N-[4-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-4-oxobutyl]-2,4-difluorobenzamide

C22H26F2N4O3 — CID 55800405

IUPACN-[4-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-4-oxobutyl]-2,4-difluorobenzamide
SMILESCN(C)CC(=O)Nc1cccc(CNC(=O)CCCNC(=O)c2ccc(F)cc2F)c1
InChIInChI=1S/C22H26F2N4O3/c1-28(2)14-21(30)27-17-6-3-5-15(11-17)13-26-20(29)7-4-10-25-22(31)18-9-8-16(23)12-19(18)24/h3,5-6,8-9,11-12H,4,7,10,13-14H2,1-2H3,(H,25,31)(H,26,29)(H,27,30)
InChIKeyBZBGBIMWZMQHRT-UHFFFAOYSA-N
MW432.47 g/mol
LogP2.29
Rot. Bonds10

About N-[4-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-4-oxobutyl]-2,4-difluorobenzamide

N-[4-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-4-oxobutyl]-2,4-difluorobenzamide (PubChem CID 55800405) has the molecular formula C22H26F2N4O3 and a molecular weight of 432.47 g/mol. Its IUPAC name is N-[4-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-4-oxobutyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-4-oxobutyl]-2,4-difluorobenzamide
PubChem CID55800405
Molecular FormulaC22H26F2N4O3
Molecular Weight432.47 g/mol
Exact Mass432.20
IUPAC NameN-[4-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-4-oxobutyl]-2,4-difluorobenzamide
SMILESCN(C)CC(=O)Nc1cccc(CNC(=O)CCCNC(=O)c2ccc(F)cc2F)c1
InChIInChI=1S/C22H26F2N4O3/c1-28(2)14-21(30)27-17-6-3-5-15(11-17)13-26-20(29)7-4-10-25-22(31)18-9-8-16(23)12-19(18)24/h3,5-6,8-9,11-12H,4,7,10,13-14H2,1-2H3,(H,25,31)(H,26,29)(H,27,30)
InChIKeyBZBGBIMWZMQHRT-UHFFFAOYSA-N
XLogP2.29
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
N-[4-(benzylamino)-4-oxobutyl]-2,4-difluorobenzamide
CID 29414441
N-[3-[3-[(dimethylamino)methyl]anilino]-3-oxopropyl]-2,4-difluorobenzamide
CID 86932094
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
N-[4-[(3-acetamidophenyl)methylamino]-4-oxobutyl]-4-fluorobenzamide
CID 47070838
N-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-2,4-difluorobenzamide
CID 51192543
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
4-(4-tert-butylphenyl)-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]butanamide
CID 86883417

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-4-oxobutyl]-2,4-difluorobenzamide?
The IUPAC name of N-[4-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-4-oxobutyl]-2,4-difluorobenzamide (CID 55800405) is N-[4-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-4-oxobutyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[4-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-4-oxobutyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[4-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-4-oxobutyl]-2,4-difluorobenzamide is CN(C)CC(=O)Nc1cccc(CNC(=O)CCCNC(=O)c2ccc(F)cc2F)c1.
What is the InChIKey of N-[4-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-4-oxobutyl]-2,4-difluorobenzamide?
The InChIKey is BZBGBIMWZMQHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O3/c1-28(2)14-21(30)27-17-6-3-5-15(11-17)13-26-20(29)7-4-10-25-22(31)18-9-8-16(23)12-19(18)24/h3,5-6,8-9,11-12H,4,7,10,13-14H2,1-2H3,(H,25,31)(H,26,29)(H,27,30).
What are the key properties of N-[4-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-4-oxobutyl]-2,4-difluorobenzamide?
N-[4-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-4-oxobutyl]-2,4-difluorobenzamide has a molecular weight of 432.47 g/mol, XLogP of 2.29, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-4-oxobutyl]-2,4-difluorobenzamide is sourced from PubChem (CID 55800405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).