2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-hydroxy-4-phenylbutan-2-yl)acetamide

C20H22ClNO4 — CID 154750232

IUPAC2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-hydroxy-4-phenylbutan-2-yl)acetamide
SMILESCC(CC(O)c1ccccc1)NC(=O)Cc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C20H22ClNO4/c1-13(9-17(23)15-5-3-2-4-6-15)22-19(24)12-14-10-16(21)20-18(11-14)25-7-8-26-20/h2-6,10-11,13,17,23H,7-9,12H2,1H3,(H,22,24)
InChIKeyVBQXYWQGJCTMGZ-UHFFFAOYSA-N
MW375.85 g/mol
LogP3.28
Rot. Bonds6

About 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-hydroxy-4-phenylbutan-2-yl)acetamide

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-hydroxy-4-phenylbutan-2-yl)acetamide (PubChem CID 154750232) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-hydroxy-4-phenylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-hydroxy-4-phenylbutan-2-yl)acetamide
PubChem CID154750232
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-hydroxy-4-phenylbutan-2-yl)acetamide
SMILESCC(CC(O)c1ccccc1)NC(=O)Cc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C20H22ClNO4/c1-13(9-17(23)15-5-3-2-4-6-15)22-19(24)12-14-10-16(21)20-18(11-14)25-7-8-26-20/h2-6,10-11,13,17,23H,7-9,12H2,1H3,(H,22,24)
InChIKeyVBQXYWQGJCTMGZ-UHFFFAOYSA-N
XLogP3.28
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-fluorophenyl)-phenylmethyl]acetamide
CID 55583550
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 92752487
3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-2-phenylpropanoic acid
CID 119254909
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(diethylamino)-2-phenylethyl]acetamide
CID 55450385
methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate
CID 55454739
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 18121793
ethyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3-methoxyphenyl)propanoate
CID 55878732
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylpentyl)acetamide
CID 32628858
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylbutanamide
CID 55467050
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 51606566
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
CID 42921750
2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide
CID 55502616

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-hydroxy-4-phenylbutan-2-yl)acetamide?
The IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-hydroxy-4-phenylbutan-2-yl)acetamide (CID 154750232) is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-hydroxy-4-phenylbutan-2-yl)acetamide.
What is the SMILES notation for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-hydroxy-4-phenylbutan-2-yl)acetamide?
The canonical SMILES for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-hydroxy-4-phenylbutan-2-yl)acetamide is CC(CC(O)c1ccccc1)NC(=O)Cc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-hydroxy-4-phenylbutan-2-yl)acetamide?
The InChIKey is VBQXYWQGJCTMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-13(9-17(23)15-5-3-2-4-6-15)22-19(24)12-14-10-16(21)20-18(11-14)25-7-8-26-20/h2-6,10-11,13,17,23H,7-9,12H2,1H3,(H,22,24).
What are the key properties of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-hydroxy-4-phenylbutan-2-yl)acetamide?
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-hydroxy-4-phenylbutan-2-yl)acetamide has a molecular weight of 375.85 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-hydroxy-4-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 154750232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).