N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C26H24FN3O5 — CID 3451600

IUPACN-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(NC(=O)CNC(=O)CN(Cc2ccc(F)cc2)C(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H24FN3O5/c1-17-2-9-21(10-3-17)29-24(31)13-28-25(32)15-30(14-18-4-7-20(27)8-5-18)26(33)19-6-11-22-23(12-19)35-16-34-22/h2-12H,13-16H2,1H3,(H,28,32)(H,29,31)
InChIKeyGXEGPHCBRRKUEP-UHFFFAOYSA-N
MW477.49 g/mol
LogP3.26
Rot. Bonds8

About N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3451600) has the molecular formula C26H24FN3O5 and a molecular weight of 477.49 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID3451600
Molecular FormulaC26H24FN3O5
Molecular Weight477.49 g/mol
Exact Mass477.17
IUPAC NameN-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(NC(=O)CNC(=O)CN(Cc2ccc(F)cc2)C(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H24FN3O5/c1-17-2-9-21(10-3-17)29-24(31)13-28-25(32)15-30(14-18-4-7-20(27)8-5-18)26(33)19-6-11-22-23(12-19)35-16-34-22/h2-12H,13-16H2,1H3,(H,28,32)(H,29,31)
InChIKeyGXEGPHCBRRKUEP-UHFFFAOYSA-N
XLogP3.26
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 5192936
N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4-phenylbenzamide
CID 3252705
N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 3904974
3-fluoro-N-[(4-fluorophenyl)methyl]-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 3887370
4-bromo-N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 4044086
N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]naphthalene-1-carboxamide
CID 5184382
2-(4-fluorophenyl)-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)acetamide
CID 3714711
2-ethyl-N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 4133888
N-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 9493821
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methylphenyl)propanamide
CID 113120084
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide
CID 108947217
N-[(4-fluorophenyl)methyl]-2-methoxy-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 3498631

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 3451600) is N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is Cc1ccc(NC(=O)CNC(=O)CN(Cc2ccc(F)cc2)C(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is GXEGPHCBRRKUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O5/c1-17-2-9-21(10-3-17)29-24(31)13-28-25(32)15-30(14-18-4-7-20(27)8-5-18)26(33)19-6-11-22-23(12-19)35-16-34-22/h2-12H,13-16H2,1H3,(H,28,32)(H,29,31).
What are the key properties of N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 477.49 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3451600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).