2-chloro-N-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3-oxo-1-phenylpropyl]benzamide

C25H23ClN2O4 — CID 42908430

IUPAC2-chloro-N-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3-oxo-1-phenylpropyl]benzamide
SMILESO=C(CC(NC(=O)c1ccccc1Cl)c1ccccc1)NCC1COc2ccccc2O1
InChIInChI=1S/C25H23ClN2O4/c26-20-11-5-4-10-19(20)25(30)28-21(17-8-2-1-3-9-17)14-24(29)27-15-18-16-31-22-12-6-7-13-23(22)32-18/h1-13,18,21H,14-16H2,(H,27,29)(H,28,30)
InChIKeyABZWOYPWXJYLNW-UHFFFAOYSA-N
MW450.92 g/mol
LogP4.16
Rot. Bonds7

About 2-chloro-N-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3-oxo-1-phenylpropyl]benzamide

2-chloro-N-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3-oxo-1-phenylpropyl]benzamide (PubChem CID 42908430) has the molecular formula C25H23ClN2O4 and a molecular weight of 450.92 g/mol. Its IUPAC name is 2-chloro-N-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3-oxo-1-phenylpropyl]benzamide
PubChem CID42908430
Molecular FormulaC25H23ClN2O4
Molecular Weight450.92 g/mol
Exact Mass450.13
IUPAC Name2-chloro-N-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3-oxo-1-phenylpropyl]benzamide
SMILESO=C(CC(NC(=O)c1ccccc1Cl)c1ccccc1)NCC1COc2ccccc2O1
InChIInChI=1S/C25H23ClN2O4/c26-20-11-5-4-10-19(20)25(30)28-21(17-8-2-1-3-9-17)14-24(29)27-15-18-16-31-22-12-6-7-13-23(22)32-18/h1-13,18,21H,14-16H2,(H,27,29)(H,28,30)
InChIKeyABZWOYPWXJYLNW-UHFFFAOYSA-N
XLogP4.16
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3-oxo-1-phenylpropyl]benzamide?
The IUPAC name of 2-chloro-N-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3-oxo-1-phenylpropyl]benzamide (CID 42908430) is 2-chloro-N-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3-oxo-1-phenylpropyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3-oxo-1-phenylpropyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3-oxo-1-phenylpropyl]benzamide is O=C(CC(NC(=O)c1ccccc1Cl)c1ccccc1)NCC1COc2ccccc2O1.
What is the InChIKey of 2-chloro-N-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3-oxo-1-phenylpropyl]benzamide?
The InChIKey is ABZWOYPWXJYLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4/c26-20-11-5-4-10-19(20)25(30)28-21(17-8-2-1-3-9-17)14-24(29)27-15-18-16-31-22-12-6-7-13-23(22)32-18/h1-13,18,21H,14-16H2,(H,27,29)(H,28,30).
What are the key properties of 2-chloro-N-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3-oxo-1-phenylpropyl]benzamide?
2-chloro-N-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 450.92 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 42908430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).