N-[2-(3-chlorophenyl)-2-hydroxyethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H18ClNO4 — CID 46434844

IUPACN-[2-(3-chlorophenyl)-2-hydroxyethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1Oc2ccccc2OC1C(=O)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO4/c1-11-17(24-16-8-3-2-7-15(16)23-11)18(22)20-10-14(21)12-5-4-6-13(19)9-12/h2-9,11,14,17,21H,10H2,1H3,(H,20,22)
InChIKeyLEJRUYJPNNAMOQ-UHFFFAOYSA-N
MW347.80 g/mol
LogP2.72
Rot. Bonds4

About N-[2-(3-chlorophenyl)-2-hydroxyethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[2-(3-chlorophenyl)-2-hydroxyethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 46434844) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-2-hydroxyethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-2-hydroxyethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID46434844
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC NameN-[2-(3-chlorophenyl)-2-hydroxyethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1Oc2ccccc2OC1C(=O)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO4/c1-11-17(24-16-8-3-2-7-15(16)23-11)18(22)20-10-14(21)12-5-4-6-13(19)9-12/h2-9,11,14,17,21H,10H2,1H3,(H,20,22)
InChIKeyLEJRUYJPNNAMOQ-UHFFFAOYSA-N
XLogP2.72
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]propanoic acid
CID 119234028
N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]cyclohexanecarboxamide
CID 51941928
N-(2-acetamidoethyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43045136
2-amino-N-[2-(3-chlorophenyl)-2-hydroxyethyl]acetamide;hydrochloride
CID 119287112
3-amino-N-[2-(3-chlorophenyl)-2-hydroxyethyl]butanamide
CID 119719419
3-amino-N-[2-(3-chlorophenyl)-2-hydroxyethyl]butanamide;hydrochloride
CID 119719418
N-(3-hydroxy-4-methoxybutyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 103877542
N-[(3-chlorophenyl)methyl]-3-methyloxirane-2-carboxamide
CID 134349407
N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]pyridine-4-carboxamide
CID 51725997
N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]pyridine-4-carboxamide
CID 51725998
1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 38282989
N-[2-(3-chlorophenyl)-2-hydroxyethyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide
CID 46480430

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)-2-hydroxyethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-(3-chlorophenyl)-2-hydroxyethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 46434844) is N-[2-(3-chlorophenyl)-2-hydroxyethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)-2-hydroxyethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-(3-chlorophenyl)-2-hydroxyethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC1Oc2ccccc2OC1C(=O)NCC(O)c1cccc(Cl)c1.
What is the InChIKey of N-[2-(3-chlorophenyl)-2-hydroxyethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is LEJRUYJPNNAMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-11-17(24-16-8-3-2-7-15(16)23-11)18(22)20-10-14(21)12-5-4-6-13(19)9-12/h2-9,11,14,17,21H,10H2,1H3,(H,20,22).
What are the key properties of N-[2-(3-chlorophenyl)-2-hydroxyethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-(3-chlorophenyl)-2-hydroxyethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 347.80 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-2-hydroxyethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 46434844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).