2-(3,4-dihydro-1H-isochromen-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one

C24H30N2O3 — CID 23288770

IUPAC2-(3,4-dihydro-1H-isochromen-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCOc1ccc(N2CCN(C(=O)C(C)(C)C3OCCc4ccccc43)CC2)cc1
InChIInChI=1S/C24H30N2O3/c1-24(2,22-21-7-5-4-6-18(21)12-17-29-22)23(27)26-15-13-25(14-16-26)19-8-10-20(28-3)11-9-19/h4-11,22H,12-17H2,1-3H3
InChIKeyVZKQMKINOAALAU-UHFFFAOYSA-N
MW394.51 g/mol
LogP3.68
Rot. Bonds4

About 2-(3,4-dihydro-1H-isochromen-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one

2-(3,4-dihydro-1H-isochromen-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 23288770) has the molecular formula C24H30N2O3 and a molecular weight of 394.51 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isochromen-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isochromen-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
PubChem CID23288770
Molecular FormulaC24H30N2O3
Molecular Weight394.51 g/mol
Exact Mass394.23
IUPAC Name2-(3,4-dihydro-1H-isochromen-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCOc1ccc(N2CCN(C(=O)C(C)(C)C3OCCc4ccccc43)CC2)cc1
InChIInChI=1S/C24H30N2O3/c1-24(2,22-21-7-5-4-6-18(21)12-17-29-22)23(27)26-15-13-25(14-16-26)19-8-10-20(28-3)11-9-19/h4-11,22H,12-17H2,1-3H3
InChIKeyVZKQMKINOAALAU-UHFFFAOYSA-N
XLogP3.68
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2-methylpropanoate
CID 132595611
dimethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanedioate
CID 102178177
cyclopropyl-[(1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 95101735
cyclopropyl-[1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 53167598
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one
CID 113198091
3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-propylpropanamide
CID 108957060
3,4-dihydro-2H-chromen-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 18093513
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 6985939
(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one
CID 25465660
2-hydroxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylethanone
CID 110879916
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methyl-2-oxo-N-phenylacetamide
CID 108986682
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylpentan-1-one
CID 55334269

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one (CID 23288770) is 2-(3,4-dihydro-1H-isochromen-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 2-(3,4-dihydro-1H-isochromen-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 2-(3,4-dihydro-1H-isochromen-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one is COc1ccc(N2CCN(C(=O)C(C)(C)C3OCCc4ccccc43)CC2)cc1.
What is the InChIKey of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is VZKQMKINOAALAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-24(2,22-21-7-5-4-6-18(21)12-17-29-22)23(27)26-15-13-25(14-16-26)19-8-10-20(28-3)11-9-19/h4-11,22H,12-17H2,1-3H3.
What are the key properties of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one?
2-(3,4-dihydro-1H-isochromen-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 394.51 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isochromen-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 23288770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).