1-[5-[amino-(4-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-2-methoxyethanone

C19H22N2O2 — CID 82175402

IUPAC1-[5-[amino-(4-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1Cc2ccc(C(N)c3ccc(C)cc3)cc2C1
InChIInChI=1S/C19H22N2O2/c1-13-3-5-14(6-4-13)19(20)15-7-8-16-10-21(11-17(16)9-15)18(22)12-23-2/h3-9,19H,10-12,20H2,1-2H3
InChIKeyVWVNVDOWXUEDPS-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.53
Rot. Bonds4

About 1-[5-[amino-(4-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-2-methoxyethanone

1-[5-[amino-(4-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-2-methoxyethanone (PubChem CID 82175402) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-[5-[amino-(4-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[5-[amino-(4-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
PubChem CID82175402
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name1-[5-[amino-(4-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1Cc2ccc(C(N)c3ccc(C)cc3)cc2C1
InChIInChI=1S/C19H22N2O2/c1-13-3-5-14(6-4-13)19(20)15-7-8-16-10-21(11-17(16)9-15)18(22)12-23-2/h3-9,19H,10-12,20H2,1-2H3
InChIKeyVWVNVDOWXUEDPS-UHFFFAOYSA-N
XLogP2.53
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[5-[amino-(4-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-2-methoxyethanone 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

1-[5-(1-hydroxyethyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
CID 82175405
1-[5-(1-hydroxy-2-methylpropyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
CID 82175407
1-[5-(1-hydroxypentyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
CID 82175410
1-(5-cyclopropyl-1,3-dihydroisoindol-2-yl)-2-methoxyethanone
CID 156546713
1-[5-[amino(phenyl)methyl]-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-one
CID 82175489
1-[5-(1-amino-2-methylbutyl)-1,3-dihydroisoindol-2-yl]propan-1-one
CID 82175296
1-[5-(1-hydroxy-2-methoxyethyl)-1,3-dihydroisoindol-2-yl]butan-1-one
CID 82175378
1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxyethanone
CID 60968764
(4-methylphenyl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanamine
CID 43095172
2-methoxy-1-[4-[1-(4-methylphenyl)ethylamino]piperidin-1-yl]ethanone
CID 43747615
1-[5-[amino(cyclohexyl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one
CID 82175305
5-methoxy-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pentane-1,4-dione
CID 156823113

Frequently Asked Questions

What is the IUPAC name of 1-[5-[amino-(4-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-2-methoxyethanone?
The IUPAC name of 1-[5-[amino-(4-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-2-methoxyethanone (CID 82175402) is 1-[5-[amino-(4-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[5-[amino-(4-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-2-methoxyethanone?
The canonical SMILES for 1-[5-[amino-(4-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-2-methoxyethanone is COCC(=O)N1Cc2ccc(C(N)c3ccc(C)cc3)cc2C1.
What is the InChIKey of 1-[5-[amino-(4-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-2-methoxyethanone?
The InChIKey is VWVNVDOWXUEDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-13-3-5-14(6-4-13)19(20)15-7-8-16-10-21(11-17(16)9-15)18(22)12-23-2/h3-9,19H,10-12,20H2,1-2H3.
What are the key properties of 1-[5-[amino-(4-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-2-methoxyethanone?
1-[5-[amino-(4-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-2-methoxyethanone has a molecular weight of 310.40 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[amino-(4-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-2-methoxyethanone is sourced from PubChem (CID 82175402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).