N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-phenoxyacetamide

C18H19NO3 — CID 100750973

IUPACN-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC[C@@H]1Cc2ccccc2CO1
InChIInChI=1S/C18H19NO3/c20-18(13-22-16-8-2-1-3-9-16)19-11-17-10-14-6-4-5-7-15(14)12-21-17/h1-9,17H,10-13H2,(H,19,20)/t17-/m0/s1
InChIKeySJIWDZJKVSULMR-KRWDZBQOSA-N
MW297.35 g/mol
LogP2.32
Rot. Bonds5

About N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-phenoxyacetamide

N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-phenoxyacetamide (PubChem CID 100750973) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-phenoxyacetamide
PubChem CID100750973
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC NameN-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC[C@@H]1Cc2ccccc2CO1
InChIInChI=1S/C18H19NO3/c20-18(13-22-16-8-2-1-3-9-16)19-11-17-10-14-6-4-5-7-15(14)12-21-17/h1-9,17H,10-13H2,(H,19,20)/t17-/m0/s1
InChIKeySJIWDZJKVSULMR-KRWDZBQOSA-N
XLogP2.32
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-phenoxyacetamide
CID 91626502
N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-phenoxyacetamide
CID 100750967
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-fluorophenoxy)acetamide
CID 90635244
2-(4-chlorophenoxy)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)acetamide
CID 90635233
N-[[(2R)-oxiran-2-yl]methyl]-2-phenoxyacetamide
CID 97180854
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-oxo-4-phenylbutanamide
CID 90635114
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-fluorophenyl)acetamide
CID 90635248
2-phenoxy-N-[[(2R)-5-phenoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 92761558
4-butoxy-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)benzamide
CID 90635191
N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-phenoxyacetamide
CID 92757032
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-methoxybenzamide
CID 90635187
N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,5-dimethoxybenzamide
CID 100750944

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-phenoxyacetamide?
The IUPAC name of N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-phenoxyacetamide (CID 100750973) is N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-phenoxyacetamide?
The canonical SMILES for N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-phenoxyacetamide is O=C(COc1ccccc1)NC[C@@H]1Cc2ccccc2CO1.
What is the InChIKey of N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-phenoxyacetamide?
The InChIKey is SJIWDZJKVSULMR-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19NO3/c20-18(13-22-16-8-2-1-3-9-16)19-11-17-10-14-6-4-5-7-15(14)12-21-17/h1-9,17H,10-13H2,(H,19,20)/t17-/m0/s1.
What are the key properties of N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-phenoxyacetamide?
N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-phenoxyacetamide has a molecular weight of 297.35 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-phenoxyacetamide is sourced from PubChem (CID 100750973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).