N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3,4-difluorobenzamide

C19H18F2N2O4 — CID 113055124

IUPACN-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3,4-difluorobenzamide
SMILESCC(=O)N(CCNC(=O)c1ccc(F)c(F)c1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18F2N2O4/c1-12(24)23(10-13-2-5-17-18(8-13)27-11-26-17)7-6-22-19(25)14-3-4-15(20)16(21)9-14/h2-5,8-9H,6-7,10-11H2,1H3,(H,22,25)
InChIKeyBAVGZFSJCZYWQU-UHFFFAOYSA-N
MW376.36 g/mol
LogP2.47
Rot. Bonds6

About N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3,4-difluorobenzamide

N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3,4-difluorobenzamide (PubChem CID 113055124) has the molecular formula C19H18F2N2O4 and a molecular weight of 376.36 g/mol. Its IUPAC name is N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3,4-difluorobenzamide
PubChem CID113055124
Molecular FormulaC19H18F2N2O4
Molecular Weight376.36 g/mol
Exact Mass376.12
IUPAC NameN-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3,4-difluorobenzamide
SMILESCC(=O)N(CCNC(=O)c1ccc(F)c(F)c1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18F2N2O4/c1-12(24)23(10-13-2-5-17-18(8-13)27-11-26-17)7-6-22-19(25)14-3-4-15(20)16(21)9-14/h2-5,8-9H,6-7,10-11H2,1H3,(H,22,25)
InChIKeyBAVGZFSJCZYWQU-UHFFFAOYSA-N
XLogP2.47
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 113055037
N-[2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]ethyl]-3,4-difluorobenzamide
CID 113063065
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(propan-2-ylcarbamoylamino)ethyl]acetamide
CID 113055138
N-[2-[acetyl(propyl)amino]ethyl]-3,4-difluorobenzamide
CID 113051885
N-[2-[acetyl-[2-(4-chlorophenyl)ethyl]amino]ethyl]-3,4-difluorobenzamide
CID 113056272
N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-2-methoxybenzamide
CID 113055103
N-[2-[(3,4-difluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 55557440
N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3-phenylpropanamide
CID 113055114
N-[2-[acetyl(pentyl)amino]ethyl]-3,4-difluorobenzamide
CID 113056981
N-[2-[acetyl(pyridin-2-ylmethyl)amino]ethyl]-3,4-difluorobenzamide
CID 113055209
N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 892533
N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-difluorobenzamide
CID 97042754

Frequently Asked Questions

What is the IUPAC name of N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3,4-difluorobenzamide?
The IUPAC name of N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3,4-difluorobenzamide (CID 113055124) is N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3,4-difluorobenzamide is CC(=O)N(CCNC(=O)c1ccc(F)c(F)c1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3,4-difluorobenzamide?
The InChIKey is BAVGZFSJCZYWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O4/c1-12(24)23(10-13-2-5-17-18(8-13)27-11-26-17)7-6-22-19(25)14-3-4-15(20)16(21)9-14/h2-5,8-9H,6-7,10-11H2,1H3,(H,22,25).
What are the key properties of N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3,4-difluorobenzamide?
N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3,4-difluorobenzamide has a molecular weight of 376.36 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3,4-difluorobenzamide is sourced from PubChem (CID 113055124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).