2-[4-(dimethylamino)-3-methoxyphenyl]-3H-isoindol-1-one

C17H18N2O2 — CID 25267010

IUPAC2-[4-(dimethylamino)-3-methoxyphenyl]-3H-isoindol-1-one
SMILESCOc1cc(N2Cc3ccccc3C2=O)ccc1N(C)C
InChIInChI=1S/C17H18N2O2/c1-18(2)15-9-8-13(10-16(15)21-3)19-11-12-6-4-5-7-14(12)17(19)20/h4-10H,11H2,1-3H3
InChIKeyBRCPSHVPJHUKIR-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.92
Rot. Bonds3

About 2-[4-(dimethylamino)-3-methoxyphenyl]-3H-isoindol-1-one

2-[4-(dimethylamino)-3-methoxyphenyl]-3H-isoindol-1-one (PubChem CID 25267010) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-3-methoxyphenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)-3-methoxyphenyl]-3H-isoindol-1-one
PubChem CID25267010
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name2-[4-(dimethylamino)-3-methoxyphenyl]-3H-isoindol-1-one
SMILESCOc1cc(N2Cc3ccccc3C2=O)ccc1N(C)C
InChIInChI=1S/C17H18N2O2/c1-18(2)15-9-8-13(10-16(15)21-3)19-11-12-6-4-5-7-14(12)17(19)20/h4-10H,11H2,1-3H3
InChIKeyBRCPSHVPJHUKIR-UHFFFAOYSA-N
XLogP2.92
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-3-methoxyphenyl]-3H-isoindol-1-one?
The IUPAC name of 2-[4-(dimethylamino)-3-methoxyphenyl]-3H-isoindol-1-one (CID 25267010) is 2-[4-(dimethylamino)-3-methoxyphenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-(dimethylamino)-3-methoxyphenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[4-(dimethylamino)-3-methoxyphenyl]-3H-isoindol-1-one is COc1cc(N2Cc3ccccc3C2=O)ccc1N(C)C.
What is the InChIKey of 2-[4-(dimethylamino)-3-methoxyphenyl]-3H-isoindol-1-one?
The InChIKey is BRCPSHVPJHUKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-18(2)15-9-8-13(10-16(15)21-3)19-11-12-6-4-5-7-14(12)17(19)20/h4-10H,11H2,1-3H3.
What are the key properties of 2-[4-(dimethylamino)-3-methoxyphenyl]-3H-isoindol-1-one?
2-[4-(dimethylamino)-3-methoxyphenyl]-3H-isoindol-1-one has a molecular weight of 282.34 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-3-methoxyphenyl]-3H-isoindol-1-one is sourced from PubChem (CID 25267010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).