5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-hydroxy-N-methylbenzamide

C17H16ClNO4 — CID 93239747

IUPAC5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-hydroxy-N-methylbenzamide
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C17H16ClNO4/c1-19(17(21)13-8-11(18)6-7-14(13)20)9-12-10-22-15-4-2-3-5-16(15)23-12/h2-8,12,20H,9-10H2,1H3/t12-/m0/s1
InChIKeyHLNKZKSYXRZGFO-LBPRGKRZSA-N
MW333.77 g/mol
LogP2.96
Rot. Bonds3

About 5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-hydroxy-N-methylbenzamide

5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-hydroxy-N-methylbenzamide (PubChem CID 93239747) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is 5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-hydroxy-N-methylbenzamide.

Molecular Properties

Compound Name5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-hydroxy-N-methylbenzamide
PubChem CID93239747
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-hydroxy-N-methylbenzamide
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C17H16ClNO4/c1-19(17(21)13-8-11(18)6-7-14(13)20)9-12-10-22-15-4-2-3-5-16(15)23-12/h2-8,12,20H,9-10H2,1H3/t12-/m0/s1
InChIKeyHLNKZKSYXRZGFO-LBPRGKRZSA-N
XLogP2.96
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-hydroxy-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-dichloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbenzamide
CID 55329965
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 43009601
4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-nitrobenzamide
CID 51873110
6-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,2-dimethylquinoline-3-carboxamide
CID 31984219
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,4-difluoro-N-methylbenzamide
CID 51144824
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,4-trimethylbenzamide
CID 51144829
5-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-sulfamoylthiophene-3-carboxamide
CID 124877371
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,5-trimethylfuran-3-carboxamide
CID 112792039
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxy-N-methylbenzamide
CID 51144792
5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylfuran-2-carboxamide
CID 31984678
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-iodo-N-methylbenzamide
CID 112791992
2-(2,4-dichlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
CID 9438928

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-hydroxy-N-methylbenzamide?
The IUPAC name of 5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-hydroxy-N-methylbenzamide (CID 93239747) is 5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-hydroxy-N-methylbenzamide.
What is the SMILES notation for 5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-hydroxy-N-methylbenzamide?
The canonical SMILES for 5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-hydroxy-N-methylbenzamide is CN(C[C@H]1COc2ccccc2O1)C(=O)c1cc(Cl)ccc1O.
What is the InChIKey of 5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-hydroxy-N-methylbenzamide?
The InChIKey is HLNKZKSYXRZGFO-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-19(17(21)13-8-11(18)6-7-14(13)20)9-12-10-22-15-4-2-3-5-16(15)23-12/h2-8,12,20H,9-10H2,1H3/t12-/m0/s1.
What are the key properties of 5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-hydroxy-N-methylbenzamide?
5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-hydroxy-N-methylbenzamide has a molecular weight of 333.77 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-hydroxy-N-methylbenzamide is sourced from PubChem (CID 93239747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).