3-amino-2-methoxy-3-[(4-methylphenoxy)methyl]isoindol-1-one

C17H18N2O3 — CID 175790598

IUPAC3-amino-2-methoxy-3-[(4-methylphenoxy)methyl]isoindol-1-one
SMILESCON1C(=O)c2ccccc2C1(N)COc1ccc(C)cc1
InChIInChI=1S/C17H18N2O3/c1-12-7-9-13(10-8-12)22-11-17(18)15-6-4-3-5-14(15)16(20)19(17)21-2/h3-10H,11,18H2,1-2H3
InChIKeySXJWCKNDEQMQQX-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.20
Rot. Bonds4

About 3-amino-2-methoxy-3-[(4-methylphenoxy)methyl]isoindol-1-one

3-amino-2-methoxy-3-[(4-methylphenoxy)methyl]isoindol-1-one (PubChem CID 175790598) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-amino-2-methoxy-3-[(4-methylphenoxy)methyl]isoindol-1-one.

Molecular Properties

Compound Name3-amino-2-methoxy-3-[(4-methylphenoxy)methyl]isoindol-1-one
PubChem CID175790598
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name3-amino-2-methoxy-3-[(4-methylphenoxy)methyl]isoindol-1-one
SMILESCON1C(=O)c2ccccc2C1(N)COc1ccc(C)cc1
InChIInChI=1S/C17H18N2O3/c1-12-7-9-13(10-8-12)22-11-17(18)15-6-4-3-5-14(15)16(20)19(17)21-2/h3-10H,11,18H2,1-2H3
InChIKeySXJWCKNDEQMQQX-UHFFFAOYSA-N
XLogP2.20
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methoxy-3-[(4-methylphenoxy)methyl]isoindol-1-one?
The IUPAC name of 3-amino-2-methoxy-3-[(4-methylphenoxy)methyl]isoindol-1-one (CID 175790598) is 3-amino-2-methoxy-3-[(4-methylphenoxy)methyl]isoindol-1-one.
What is the SMILES notation for 3-amino-2-methoxy-3-[(4-methylphenoxy)methyl]isoindol-1-one?
The canonical SMILES for 3-amino-2-methoxy-3-[(4-methylphenoxy)methyl]isoindol-1-one is CON1C(=O)c2ccccc2C1(N)COc1ccc(C)cc1.
What is the InChIKey of 3-amino-2-methoxy-3-[(4-methylphenoxy)methyl]isoindol-1-one?
The InChIKey is SXJWCKNDEQMQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-12-7-9-13(10-8-12)22-11-17(18)15-6-4-3-5-14(15)16(20)19(17)21-2/h3-10H,11,18H2,1-2H3.
What are the key properties of 3-amino-2-methoxy-3-[(4-methylphenoxy)methyl]isoindol-1-one?
3-amino-2-methoxy-3-[(4-methylphenoxy)methyl]isoindol-1-one has a molecular weight of 298.34 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methoxy-3-[(4-methylphenoxy)methyl]isoindol-1-one is sourced from PubChem (CID 175790598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).