2-(2-chlorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]acetamide

C18H18ClNO4 — CID 124892016

IUPAC2-(2-chlorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]acetamide
SMILESO=C(Cc1ccccc1Cl)NC[C@@H](O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18ClNO4/c19-14-4-2-1-3-12(14)10-18(22)20-11-15(21)13-5-6-16-17(9-13)24-8-7-23-16/h1-6,9,15,21H,7-8,10-11H2,(H,20,22)/t15-/m1/s1
InChIKeyLHSHDIHNBSCGJI-OAHLLOKOSA-N
MW347.80 g/mol
LogP2.50
Rot. Bonds5

About 2-(2-chlorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]acetamide

2-(2-chlorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]acetamide (PubChem CID 124892016) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]acetamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]acetamide
PubChem CID124892016
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Name2-(2-chlorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]acetamide
SMILESO=C(Cc1ccccc1Cl)NC[C@@H](O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18ClNO4/c19-14-4-2-1-3-12(14)10-18(22)20-11-15(21)13-5-6-16-17(9-13)24-8-7-23-16/h1-6,9,15,21H,7-8,10-11H2,(H,20,22)/t15-/m1/s1
InChIKeyLHSHDIHNBSCGJI-OAHLLOKOSA-N
XLogP2.50
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]benzamide
CID 119099537
2-(2-chlorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]acetamide
CID 97105924
N'-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-N-[(2-methoxyphenyl)methyl]oxamide
CID 124892004
N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]furan-2-carboxamide
CID 94297321
N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-2-methylsulfanylbenzamide
CID 124892264
2-(2-chlorophenyl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]acetamide
CID 90581804
N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]thiophene-2-carboxamide
CID 94317247
3-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide
CID 36913411
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1,3-benzothiazole-2-carboxamide
CID 119099543
N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]oxamide
CID 124727355
3-(2-aminophenyl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]propanamide;hydrochloride
CID 120611152
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(phosphanylamino)ethanol
CID 155152100

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]acetamide?
The IUPAC name of 2-(2-chlorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]acetamide (CID 124892016) is 2-(2-chlorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]acetamide.
What is the SMILES notation for 2-(2-chlorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]acetamide?
The canonical SMILES for 2-(2-chlorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]acetamide is O=C(Cc1ccccc1Cl)NC[C@@H](O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2-chlorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]acetamide?
The InChIKey is LHSHDIHNBSCGJI-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H18ClNO4/c19-14-4-2-1-3-12(14)10-18(22)20-11-15(21)13-5-6-16-17(9-13)24-8-7-23-16/h1-6,9,15,21H,7-8,10-11H2,(H,20,22)/t15-/m1/s1.
What are the key properties of 2-(2-chlorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]acetamide?
2-(2-chlorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]acetamide has a molecular weight of 347.80 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]acetamide is sourced from PubChem (CID 124892016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).