2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-(pentylamino)-3H-isoindol-1-one

C22H28N2O3 — CID 19363402

IUPAC2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-(pentylamino)-3H-isoindol-1-one
SMILESCCCCCNc1c(OC)ccc2c1CN(CCc1ccc(O)cc1)C2=O
InChIInChI=1S/C22H28N2O3/c1-3-4-5-13-23-21-19-15-24(14-12-16-6-8-17(25)9-7-16)22(26)18(19)10-11-20(21)27-2/h6-11,23,25H,3-5,12-15H2,1-2H3
InChIKeyFMUMUYFMLZGXJR-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.20
Rot. Bonds9

About 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-(pentylamino)-3H-isoindol-1-one

2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-(pentylamino)-3H-isoindol-1-one (PubChem CID 19363402) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-(pentylamino)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-(pentylamino)-3H-isoindol-1-one
PubChem CID19363402
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-(pentylamino)-3H-isoindol-1-one
SMILESCCCCCNc1c(OC)ccc2c1CN(CCc1ccc(O)cc1)C2=O
InChIInChI=1S/C22H28N2O3/c1-3-4-5-13-23-21-19-15-24(14-12-16-6-8-17(25)9-7-16)22(26)18(19)10-11-20(21)27-2/h6-11,23,25H,3-5,12-15H2,1-2H3
InChIKeyFMUMUYFMLZGXJR-UHFFFAOYSA-N
XLogP4.20
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-(pentylamino)-3H-isoindol-1-one?
The IUPAC name of 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-(pentylamino)-3H-isoindol-1-one (CID 19363402) is 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-(pentylamino)-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-(pentylamino)-3H-isoindol-1-one?
The canonical SMILES for 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-(pentylamino)-3H-isoindol-1-one is CCCCCNc1c(OC)ccc2c1CN(CCc1ccc(O)cc1)C2=O.
What is the InChIKey of 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-(pentylamino)-3H-isoindol-1-one?
The InChIKey is FMUMUYFMLZGXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-3-4-5-13-23-21-19-15-24(14-12-16-6-8-17(25)9-7-16)22(26)18(19)10-11-20(21)27-2/h6-11,23,25H,3-5,12-15H2,1-2H3.
What are the key properties of 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-(pentylamino)-3H-isoindol-1-one?
2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-(pentylamino)-3H-isoindol-1-one has a molecular weight of 368.48 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-(pentylamino)-3H-isoindol-1-one is sourced from PubChem (CID 19363402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).