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

C17H20N2O2 — CID 95784485

IUPAC2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-pyrrol-1-ylethyl)acetamide
SMILESO=C(C[C@@H]1OCCc2ccccc21)NCCn1cccc1
InChIInChI=1S/C17H20N2O2/c20-17(18-8-11-19-9-3-4-10-19)13-16-15-6-2-1-5-14(15)7-12-21-16/h1-6,9-10,16H,7-8,11-13H2,(H,18,20)/t16-/m0/s1
InChIKeyOODPLOYYKJPWHU-INIZCTEOSA-N
MW284.36 g/mol
LogP2.31
Rot. Bonds5

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

2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-pyrrol-1-ylethyl)acetamide (PubChem CID 95784485) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-pyrrol-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-pyrrol-1-ylethyl)acetamide
PubChem CID95784485
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-pyrrol-1-ylethyl)acetamide
SMILESO=C(C[C@@H]1OCCc2ccccc21)NCCn1cccc1
InChIInChI=1S/C17H20N2O2/c20-17(18-8-11-19-9-3-4-10-19)13-16-15-6-2-1-5-14(15)7-12-21-16/h1-6,9-10,16H,7-8,11-13H2,(H,18,20)/t16-/m0/s1
InChIKeyOODPLOYYKJPWHU-INIZCTEOSA-N
XLogP2.31
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-aminopropyl)-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide
CID 119408439
N-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide
CID 119621137
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-(hydroxymethyl)phenyl]methyl]acetamide
CID 111386279
2-(3,4-dihydro-1H-isochromen-1-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 119537513
2-(3,4-dihydro-1H-isochromen-1-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120826800
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-(4-chlorophenyl)-2-hydroxyethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide
CID 111386147
2-(3,4-dihydro-1H-isochromen-1-yl)-N-[(4-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]acetamide
CID 71850746
N-(1-amino-2-methylpropan-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide
CID 119524618
2-cyclopropyl-2-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]acetic acid
CID 119213291
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-phenylmethoxyphenyl)methyl]acetamide
CID 97082428

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-pyrrol-1-ylethyl)acetamide?
The IUPAC name of 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-pyrrol-1-ylethyl)acetamide (CID 95784485) is 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-pyrrol-1-ylethyl)acetamide.
What is the SMILES notation for 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-pyrrol-1-ylethyl)acetamide?
The canonical SMILES for 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-pyrrol-1-ylethyl)acetamide is O=C(C[C@@H]1OCCc2ccccc21)NCCn1cccc1.
What is the InChIKey of 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-pyrrol-1-ylethyl)acetamide?
The InChIKey is OODPLOYYKJPWHU-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20N2O2/c20-17(18-8-11-19-9-3-4-10-19)13-16-15-6-2-1-5-14(15)7-12-21-16/h1-6,9-10,16H,7-8,11-13H2,(H,18,20)/t16-/m0/s1.
What are the key properties of 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-pyrrol-1-ylethyl)acetamide?
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-pyrrol-1-ylethyl)acetamide has a molecular weight of 284.36 g/mol, XLogP of 2.31, 5 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-(2-pyrrol-1-ylethyl)acetamide is sourced from PubChem (CID 95784485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).