4-butoxy-N-[2-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]benzamide

C22H25F2N3O4 — CID 55483855

IUPAC4-butoxy-N-[2-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCC(=O)NC(C(=O)NC)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C22H25F2N3O4/c1-3-4-11-31-16-8-5-14(6-9-16)21(29)26-13-19(28)27-20(22(30)25-2)15-7-10-17(23)18(24)12-15/h5-10,12,20H,3-4,11,13H2,1-2H3,(H,25,30)(H,26,29)(H,27,28)
InChIKeyLUTFAWXRDITYIG-UHFFFAOYSA-N
MW433.46 g/mol
LogP2.48
Rot. Bonds10

About 4-butoxy-N-[2-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]benzamide

4-butoxy-N-[2-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]benzamide (PubChem CID 55483855) has the molecular formula C22H25F2N3O4 and a molecular weight of 433.46 g/mol. Its IUPAC name is 4-butoxy-N-[2-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[2-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
PubChem CID55483855
Molecular FormulaC22H25F2N3O4
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Name4-butoxy-N-[2-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCC(=O)NC(C(=O)NC)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C22H25F2N3O4/c1-3-4-11-31-16-8-5-14(6-9-16)21(29)26-13-19(28)27-20(22(30)25-2)15-7-10-17(23)18(24)12-15/h5-10,12,20H,3-4,11,13H2,1-2H3,(H,25,30)(H,26,29)(H,27,28)
InChIKeyLUTFAWXRDITYIG-UHFFFAOYSA-N
XLogP2.48
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.48
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

3-chloro-N-[2-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 134051673
4-chloro-N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-4-oxobutyl]benzamide
CID 55501712
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(2,2,2-trifluoroethoxy)benzamide
CID 55629313
4-tert-butyl-N-[3-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]benzamide
CID 55483213
N-[2-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-methylbenzamide
CID 134051678
4-butoxy-N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]benzamide
CID 7973711
N-[(1R)-1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]benzamide
CID 95402613
methyl 2-[[2-[(4-butoxybenzoyl)amino]acetyl]amino]-3-hydroxypropanoate
CID 75413045
4-(4-acetyl-2-methoxyphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide
CID 55790441
4-butoxy-N-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]benzamide
CID 7971592
N-[2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-4-fluorobenzamide
CID 41176986
4-(2-bromophenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide
CID 55790503

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[2-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 4-butoxy-N-[2-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]benzamide (CID 55483855) is 4-butoxy-N-[2-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[2-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 4-butoxy-N-[2-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]benzamide is CCCCOc1ccc(C(=O)NCC(=O)NC(C(=O)NC)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 4-butoxy-N-[2-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]benzamide?
The InChIKey is LUTFAWXRDITYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O4/c1-3-4-11-31-16-8-5-14(6-9-16)21(29)26-13-19(28)27-20(22(30)25-2)15-7-10-17(23)18(24)12-15/h5-10,12,20H,3-4,11,13H2,1-2H3,(H,25,30)(H,26,29)(H,27,28).
What are the key properties of 4-butoxy-N-[2-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]benzamide?
4-butoxy-N-[2-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]benzamide has a molecular weight of 433.46 g/mol, XLogP of 2.48, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[2-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 55483855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).