2-(3,4-dihydro-1H-isochromen-1-yl)-N-[[2-(hydroxymethyl)phenyl]methyl]acetamide

C19H21NO3 — CID 111386279

IUPAC2-(3,4-dihydro-1H-isochromen-1-yl)-N-[[2-(hydroxymethyl)phenyl]methyl]acetamide
SMILESO=C(CC1OCCc2ccccc21)NCc1ccccc1CO
InChIInChI=1S/C19H21NO3/c21-13-16-7-2-1-6-15(16)12-20-19(22)11-18-17-8-4-3-5-14(17)9-10-23-18/h1-8,18,21H,9-13H2,(H,20,22)
InChIKeyJMVXGOIFSXKAFQ-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.50
Rot. Bonds5

About 2-(3,4-dihydro-1H-isochromen-1-yl)-N-[[2-(hydroxymethyl)phenyl]methyl]acetamide

2-(3,4-dihydro-1H-isochromen-1-yl)-N-[[2-(hydroxymethyl)phenyl]methyl]acetamide (PubChem CID 111386279) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isochromen-1-yl)-N-[[2-(hydroxymethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isochromen-1-yl)-N-[[2-(hydroxymethyl)phenyl]methyl]acetamide
PubChem CID111386279
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name2-(3,4-dihydro-1H-isochromen-1-yl)-N-[[2-(hydroxymethyl)phenyl]methyl]acetamide
SMILESO=C(CC1OCCc2ccccc21)NCc1ccccc1CO
InChIInChI=1S/C19H21NO3/c21-13-16-7-2-1-6-15(16)12-20-19(22)11-18-17-8-4-3-5-14(17)9-10-23-18/h1-8,18,21H,9-13H2,(H,20,22)
InChIKeyJMVXGOIFSXKAFQ-UHFFFAOYSA-N
XLogP2.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-phenylmethoxyphenyl)methyl]acetamide
CID 97082428
N-(3-aminopropyl)-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide
CID 119408439
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-pyrrol-1-ylethyl)acetamide
CID 95784485
2-(3,4-dihydro-1H-isochromen-1-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120826800
2-(3,4-dihydro-1H-isochromen-1-yl)-N-[(6-phenoxy-3-pyridinyl)methyl]acetamide
CID 75371773
N-(2-benzylphenyl)-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetamide
CID 97082587
N-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide
CID 119621137
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide
CID 99107193
N-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide;hydrochloride
CID 119621136
2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 99167409
N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide
CID 86957326
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide
CID 111386147

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)-N-[[2-(hydroxymethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)-N-[[2-(hydroxymethyl)phenyl]methyl]acetamide (CID 111386279) is 2-(3,4-dihydro-1H-isochromen-1-yl)-N-[[2-(hydroxymethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isochromen-1-yl)-N-[[2-(hydroxymethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isochromen-1-yl)-N-[[2-(hydroxymethyl)phenyl]methyl]acetamide is O=C(CC1OCCc2ccccc21)NCc1ccccc1CO.
What is the InChIKey of 2-(3,4-dihydro-1H-isochromen-1-yl)-N-[[2-(hydroxymethyl)phenyl]methyl]acetamide?
The InChIKey is JMVXGOIFSXKAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c21-13-16-7-2-1-6-15(16)12-20-19(22)11-18-17-8-4-3-5-14(17)9-10-23-18/h1-8,18,21H,9-13H2,(H,20,22).
What are the key properties of 2-(3,4-dihydro-1H-isochromen-1-yl)-N-[[2-(hydroxymethyl)phenyl]methyl]acetamide?
2-(3,4-dihydro-1H-isochromen-1-yl)-N-[[2-(hydroxymethyl)phenyl]methyl]acetamide has a molecular weight of 311.38 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isochromen-1-yl)-N-[[2-(hydroxymethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 111386279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).