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

C20H18ClFN2O4 — CID 55491880

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCC(=O)N(Cc1c(F)cccc1Cl)C1CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H18ClFN2O4/c21-15-2-1-3-16(22)14(15)10-24(13-5-6-13)19(25)9-23-20(26)12-4-7-17-18(8-12)28-11-27-17/h1-4,7-8,13H,5-6,9-11H2,(H,23,26)
InChIKeyMUSGBDGFVPOHSE-UHFFFAOYSA-N
MW404.83 g/mol
LogP3.13
Rot. Bonds6

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

N-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 55491880) has the molecular formula C20H18ClFN2O4 and a molecular weight of 404.83 g/mol. Its IUPAC name is N-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID55491880
Molecular FormulaC20H18ClFN2O4
Molecular Weight404.83 g/mol
Exact Mass404.09
IUPAC NameN-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCC(=O)N(Cc1c(F)cccc1Cl)C1CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H18ClFN2O4/c21-15-2-1-3-16(22)14(15)10-24(13-5-6-13)19(25)9-23-20(26)12-4-7-17-18(8-12)28-11-27-17/h1-4,7-8,13H,5-6,9-11H2,(H,23,26)
InChIKeyMUSGBDGFVPOHSE-UHFFFAOYSA-N
XLogP3.13
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 53.13
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-cyclopropylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 55491880) is N-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is O=C(NCC(=O)N(Cc1c(F)cccc1Cl)C1CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is MUSGBDGFVPOHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O4/c21-15-2-1-3-16(22)14(15)10-24(13-5-6-13)19(25)9-23-20(26)12-4-7-17-18(8-12)28-11-27-17/h1-4,7-8,13H,5-6,9-11H2,(H,23,26).
What are the key properties of N-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 404.83 g/mol, XLogP of 3.13, 6 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-cyclopropylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 55491880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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