2-methoxy-4-[3-methyl-3-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol

C24H33N3O2 — CID 118282806

IUPAC2-methoxy-4-[3-methyl-3-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol
SMILESCOc1cc(CCC(C)(C)N2Cc3ccc(N4CCNCC4)cc3C2)ccc1O
InChIInChI=1S/C24H33N3O2/c1-24(2,9-8-18-4-7-22(28)23(14-18)29-3)27-16-19-5-6-21(15-20(19)17-27)26-12-10-25-11-13-26/h4-7,14-15,25,28H,8-13,16-17H2,1-3H3
InChIKeyXZCZFWPQKLICKI-UHFFFAOYSA-N
MW395.55 g/mol
LogP3.54
Rot. Bonds6

About 2-methoxy-4-[3-methyl-3-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol

2-methoxy-4-[3-methyl-3-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol (PubChem CID 118282806) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 2-methoxy-4-[3-methyl-3-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[3-methyl-3-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol
PubChem CID118282806
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Name2-methoxy-4-[3-methyl-3-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol
SMILESCOc1cc(CCC(C)(C)N2Cc3ccc(N4CCNCC4)cc3C2)ccc1O
InChIInChI=1S/C24H33N3O2/c1-24(2,9-8-18-4-7-22(28)23(14-18)29-3)27-16-19-5-6-21(15-20(19)17-27)26-12-10-25-11-13-26/h4-7,14-15,25,28H,8-13,16-17H2,1-3H3
InChIKeyXZCZFWPQKLICKI-UHFFFAOYSA-N
XLogP3.54
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[3-methyl-3-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol?
The IUPAC name of 2-methoxy-4-[3-methyl-3-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol (CID 118282806) is 2-methoxy-4-[3-methyl-3-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol.
What is the SMILES notation for 2-methoxy-4-[3-methyl-3-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol?
The canonical SMILES for 2-methoxy-4-[3-methyl-3-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol is COc1cc(CCC(C)(C)N2Cc3ccc(N4CCNCC4)cc3C2)ccc1O.
What is the InChIKey of 2-methoxy-4-[3-methyl-3-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol?
The InChIKey is XZCZFWPQKLICKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-24(2,9-8-18-4-7-22(28)23(14-18)29-3)27-16-19-5-6-21(15-20(19)17-27)26-12-10-25-11-13-26/h4-7,14-15,25,28H,8-13,16-17H2,1-3H3.
What are the key properties of 2-methoxy-4-[3-methyl-3-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol?
2-methoxy-4-[3-methyl-3-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol has a molecular weight of 395.55 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[3-methyl-3-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol is sourced from PubChem (CID 118282806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).