N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpropanamide

C21H22Cl2N2O4 — CID 86944125

IUPACN-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpropanamide
SMILESCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H22Cl2N2O4/c1-25(13-19(26)24-21-15(22)4-2-5-16(21)23)20(27)9-7-14-6-8-17-18(12-14)29-11-3-10-28-17/h2,4-6,8,12H,3,7,9-11,13H2,1H3,(H,24,26)
InChIKeyFGAWGCOACAUEJS-UHFFFAOYSA-N
MW437.32 g/mol
LogP4.18
Rot. Bonds6

About N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpropanamide

N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpropanamide (PubChem CID 86944125) has the molecular formula C21H22Cl2N2O4 and a molecular weight of 437.32 g/mol. Its IUPAC name is N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpropanamide
PubChem CID86944125
Molecular FormulaC21H22Cl2N2O4
Molecular Weight437.32 g/mol
Exact Mass436.10
IUPAC NameN-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpropanamide
SMILESCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H22Cl2N2O4/c1-25(13-19(26)24-21-15(22)4-2-5-16(21)23)20(27)9-7-14-6-8-17-18(12-14)29-11-3-10-28-17/h2,4-6,8,12H,3,7,9-11,13H2,1H3,(H,24,26)
InChIKeyFGAWGCOACAUEJS-UHFFFAOYSA-N
XLogP4.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpropanamide?
The IUPAC name of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpropanamide (CID 86944125) is N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpropanamide.
What is the SMILES notation for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpropanamide?
The canonical SMILES for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpropanamide is CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpropanamide?
The InChIKey is FGAWGCOACAUEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O4/c1-25(13-19(26)24-21-15(22)4-2-5-16(21)23)20(27)9-7-14-6-8-17-18(12-14)29-11-3-10-28-17/h2,4-6,8,12H,3,7,9-11,13H2,1H3,(H,24,26).
What are the key properties of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpropanamide?
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpropanamide has a molecular weight of 437.32 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpropanamide is sourced from PubChem (CID 86944125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).