N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C18H16ClFN2O4 — CID 8009555

IUPACN-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCN(Cc1c(F)cccc1Cl)C(=O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16ClFN2O4/c1-22(9-12-13(19)3-2-4-14(12)20)17(23)8-21-18(24)11-5-6-15-16(7-11)26-10-25-15/h2-7H,8-10H2,1H3,(H,21,24)
InChIKeyLMEHLYMBFPXQPB-UHFFFAOYSA-N
MW378.79 g/mol
LogP2.60
Rot. Bonds5

About N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 8009555) has the molecular formula C18H16ClFN2O4 and a molecular weight of 378.79 g/mol. Its IUPAC name is N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID8009555
Molecular FormulaC18H16ClFN2O4
Molecular Weight378.79 g/mol
Exact Mass378.08
IUPAC NameN-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCN(Cc1c(F)cccc1Cl)C(=O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16ClFN2O4/c1-22(9-12-13(19)3-2-4-14(12)20)17(23)8-21-18(24)11-5-6-15-16(7-11)26-10-25-15/h2-7H,8-10H2,1H3,(H,21,24)
InChIKeyLMEHLYMBFPXQPB-UHFFFAOYSA-N
XLogP2.60
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.79
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 8009555) is N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is CN(Cc1c(F)cccc1Cl)C(=O)CNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is LMEHLYMBFPXQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O4/c1-22(9-12-13(19)3-2-4-14(12)20)17(23)8-21-18(24)11-5-6-15-16(7-11)26-10-25-15/h2-7H,8-10H2,1H3,(H,21,24).
What are the key properties of N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 378.79 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 8009555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).