4-chloro-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-phenylbenzamide

C24H21ClN2O4 — CID 86885723

IUPAC4-chloro-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-phenylbenzamide
SMILESCC(C(=O)Nc1cc(C(=O)Nc2ccccc2)ccc1Cl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H21ClN2O4/c1-15(16-8-10-21-22(14-16)31-12-11-30-21)23(28)27-20-13-17(7-9-19(20)25)24(29)26-18-5-3-2-4-6-18/h2-10,13-15H,11-12H2,1H3,(H,26,29)(H,27,28)
InChIKeyNNKIZHYPOAPOMP-UHFFFAOYSA-N
MW436.90 g/mol
LogP5.11
Rot. Bonds5

About 4-chloro-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-phenylbenzamide

4-chloro-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-phenylbenzamide (PubChem CID 86885723) has the molecular formula C24H21ClN2O4 and a molecular weight of 436.90 g/mol. Its IUPAC name is 4-chloro-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-phenylbenzamide.

Molecular Properties

Compound Name4-chloro-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-phenylbenzamide
PubChem CID86885723
Molecular FormulaC24H21ClN2O4
Molecular Weight436.90 g/mol
Exact Mass436.12
IUPAC Name4-chloro-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-phenylbenzamide
SMILESCC(C(=O)Nc1cc(C(=O)Nc2ccccc2)ccc1Cl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H21ClN2O4/c1-15(16-8-10-21-22(14-16)31-12-11-30-21)23(28)27-20-13-17(7-9-19(20)25)24(29)26-18-5-3-2-4-6-18/h2-10,13-15H,11-12H2,1H3,(H,26,29)(H,27,28)
InChIKeyNNKIZHYPOAPOMP-UHFFFAOYSA-N
XLogP5.11
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.90
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-phenyl-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carboxamide
CID 102452440
N-[2-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 55360579
3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 55360682
4-chloro-N-(3,5-dimethylphenyl)-3-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]benzamide
CID 40736563
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(phenylsulfamoyl)benzamide
CID 4320437
4-chloro-N-(3,5-dimethylphenyl)-3-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]benzamide
CID 40736564
N-[2-chloro-5-(phenylcarbamoyl)phenyl]-2,3,4,5,6-pentamethylbenzamide
CID 2250223
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580128
N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 94206602
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7534852
4-chloro-3-(dimethylsulfamoylamino)-N-phenylbenzamide
CID 13322352
N-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 86885722

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-phenylbenzamide?
The IUPAC name of 4-chloro-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-phenylbenzamide (CID 86885723) is 4-chloro-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-phenylbenzamide.
What is the SMILES notation for 4-chloro-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-phenylbenzamide?
The canonical SMILES for 4-chloro-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-phenylbenzamide is CC(C(=O)Nc1cc(C(=O)Nc2ccccc2)ccc1Cl)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-chloro-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-phenylbenzamide?
The InChIKey is NNKIZHYPOAPOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O4/c1-15(16-8-10-21-22(14-16)31-12-11-30-21)23(28)27-20-13-17(7-9-19(20)25)24(29)26-18-5-3-2-4-6-18/h2-10,13-15H,11-12H2,1H3,(H,26,29)(H,27,28).
What are the key properties of 4-chloro-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-phenylbenzamide?
4-chloro-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-phenylbenzamide has a molecular weight of 436.90 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-phenylbenzamide is sourced from PubChem (CID 86885723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).