4-[acetyl-[1-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]benzamide

C25H22ClN3O5 — CID 4692870

IUPAC4-[acetyl-[1-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]benzamide
SMILESCC(=O)N(c1ccc(C(N)=O)cc1)C(C(=O)Nc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClN3O5/c1-15(30)29(20-9-4-17(5-10-20)24(27)31)23(16-2-6-18(26)7-3-16)25(32)28-19-8-11-21-22(14-19)34-13-12-33-21/h2-11,14,23H,12-13H2,1H3,(H2,27,31)(H,28,32)
InChIKeyNQEXYRLAAXOYPL-UHFFFAOYSA-N
MW479.92 g/mol
LogP3.94
Rot. Bonds6

About 4-[acetyl-[1-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]benzamide

4-[acetyl-[1-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]benzamide (PubChem CID 4692870) has the molecular formula C25H22ClN3O5 and a molecular weight of 479.92 g/mol. Its IUPAC name is 4-[acetyl-[1-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]benzamide.

Molecular Properties

Compound Name4-[acetyl-[1-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]benzamide
PubChem CID4692870
Molecular FormulaC25H22ClN3O5
Molecular Weight479.92 g/mol
Exact Mass479.12
IUPAC Name4-[acetyl-[1-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]benzamide
SMILESCC(=O)N(c1ccc(C(N)=O)cc1)C(C(=O)Nc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClN3O5/c1-15(30)29(20-9-4-17(5-10-20)24(27)31)23(16-2-6-18(26)7-3-16)25(32)28-19-8-11-21-22(14-19)34-13-12-33-21/h2-11,14,23H,12-13H2,1H3,(H2,27,31)(H,28,32)
InChIKeyNQEXYRLAAXOYPL-UHFFFAOYSA-N
XLogP3.94
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.92
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[acetyl-[1-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]benzamide?
The IUPAC name of 4-[acetyl-[1-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]benzamide (CID 4692870) is 4-[acetyl-[1-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]benzamide.
What is the SMILES notation for 4-[acetyl-[1-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]benzamide?
The canonical SMILES for 4-[acetyl-[1-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]benzamide is CC(=O)N(c1ccc(C(N)=O)cc1)C(C(=O)Nc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1.
What is the InChIKey of 4-[acetyl-[1-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]benzamide?
The InChIKey is NQEXYRLAAXOYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O5/c1-15(30)29(20-9-4-17(5-10-20)24(27)31)23(16-2-6-18(26)7-3-16)25(32)28-19-8-11-21-22(14-19)34-13-12-33-21/h2-11,14,23H,12-13H2,1H3,(H2,27,31)(H,28,32).
What are the key properties of 4-[acetyl-[1-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]benzamide?
4-[acetyl-[1-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]benzamide has a molecular weight of 479.92 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[acetyl-[1-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]benzamide is sourced from PubChem (CID 4692870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).