N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C18H17FN2O4 — CID 29304311

IUPACN-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(CNC(=O)CNC(=O)c2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C18H17FN2O4/c1-11-6-12(2-4-14(11)19)8-20-17(22)9-21-18(23)13-3-5-15-16(7-13)25-10-24-15/h2-7H,8-10H2,1H3,(H,20,22)(H,21,23)
InChIKeySGPCVHKKDIUZCH-UHFFFAOYSA-N
MW344.34 g/mol
LogP1.91
Rot. Bonds5

About N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 29304311) has the molecular formula C18H17FN2O4 and a molecular weight of 344.34 g/mol. Its IUPAC name is N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID29304311
Molecular FormulaC18H17FN2O4
Molecular Weight344.34 g/mol
Exact Mass344.12
IUPAC NameN-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(CNC(=O)CNC(=O)c2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C18H17FN2O4/c1-11-6-12(2-4-14(11)19)8-20-17(22)9-21-18(23)13-3-5-15-16(7-13)25-10-24-15/h2-7H,8-10H2,1H3,(H,20,22)(H,21,23)
InChIKeySGPCVHKKDIUZCH-UHFFFAOYSA-N
XLogP1.91
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(4-acetamidophenyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 18154162
N-[2-[[3-(dimethylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46424596
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
N-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 18145771
N-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 55844167
N-[2-[(6-methoxy-3-pyridinyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 17441184
N-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 771880
N-[2-[(3,4-difluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 55557440
N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 40813476
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 17439553
N-[[4-(hydroxymethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 107231683
N-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 138041836

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 29304311) is N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is Cc1cc(CNC(=O)CNC(=O)c2ccc3c(c2)OCO3)ccc1F.
What is the InChIKey of N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is SGPCVHKKDIUZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O4/c1-11-6-12(2-4-14(11)19)8-20-17(22)9-21-18(23)13-3-5-15-16(7-13)25-10-24-15/h2-7H,8-10H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 344.34 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 29304311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).