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

C25H25NO3 — CID 97082428

IUPAC2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-phenylmethoxyphenyl)methyl]acetamide
SMILESO=C(C[C@@H]1OCCc2ccccc21)NCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H25NO3/c27-25(16-24-23-9-5-4-8-21(23)14-15-28-24)26-17-19-10-12-22(13-11-19)29-18-20-6-2-1-3-7-20/h1-13,24H,14-18H2,(H,26,27)/t24-/m0/s1
InChIKeyLNUYGTGWWKRGJK-DEOSSOPVSA-N
MW387.48 g/mol
LogP4.59
Rot. Bonds7

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

2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-phenylmethoxyphenyl)methyl]acetamide (PubChem CID 97082428) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-phenylmethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-phenylmethoxyphenyl)methyl]acetamide
PubChem CID97082428
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Name2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-phenylmethoxyphenyl)methyl]acetamide
SMILESO=C(C[C@@H]1OCCc2ccccc21)NCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H25NO3/c27-25(16-24-23-9-5-4-8-21(23)14-15-28-24)26-17-19-10-12-22(13-11-19)29-18-20-6-2-1-3-7-20/h1-13,24H,14-18H2,(H,26,27)/t24-/m0/s1
InChIKeyLNUYGTGWWKRGJK-DEOSSOPVSA-N
XLogP4.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dihydro-1H-isochromen-1-yl)-N-[(6-phenoxy-3-pyridinyl)methyl]acetamide
CID 75371773
2-(3,4-dihydro-1H-isochromen-1-yl)-N-[[2-(hydroxymethyl)phenyl]methyl]acetamide
CID 111386279
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
(1R)-N-benzyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7343697
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;hydrochloride
CID 119621136
2-(3,4-dihydro-1H-isochromen-1-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120826800
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide
CID 111386147
2-(oxolan-3-yloxy)-N-[(4-phenylmethoxyphenyl)methyl]acetamide
CID 139007932
1-[(1-hydroxycyclobutyl)methyl]-3-[(4-phenylmethoxyphenyl)methyl]urea
CID 111438140
2-cyclopropyl-2-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]acetic acid
CID 119213291

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-phenylmethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-phenylmethoxyphenyl)methyl]acetamide (CID 97082428) is 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-phenylmethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-phenylmethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-phenylmethoxyphenyl)methyl]acetamide is O=C(C[C@@H]1OCCc2ccccc21)NCc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-phenylmethoxyphenyl)methyl]acetamide?
The InChIKey is LNUYGTGWWKRGJK-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H25NO3/c27-25(16-24-23-9-5-4-8-21(23)14-15-28-24)26-17-19-10-12-22(13-11-19)29-18-20-6-2-1-3-7-20/h1-13,24H,14-18H2,(H,26,27)/t24-/m0/s1.
What are the key properties of 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-phenylmethoxyphenyl)methyl]acetamide?
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-phenylmethoxyphenyl)methyl]acetamide has a molecular weight of 387.48 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-phenylmethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 97082428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).