3-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-(4-propan-2-yloxyphenyl)piperazine

C24H32N2O2 — CID 67555081

IUPAC3-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-(4-propan-2-yloxyphenyl)piperazine
SMILESCC(C)Oc1ccc(N2CCNC(CCC3OCCc4ccccc43)C2)cc1
InChIInChI=1S/C24H32N2O2/c1-18(2)28-22-10-8-21(9-11-22)26-15-14-25-20(17-26)7-12-24-23-6-4-3-5-19(23)13-16-27-24/h3-6,8-11,18,20,24-25H,7,12-17H2,1-2H3
InChIKeyPMDCTLSOAZCQJC-UHFFFAOYSA-N
MW380.53 g/mol
LogP4.35
Rot. Bonds6

About 3-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-(4-propan-2-yloxyphenyl)piperazine

3-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-(4-propan-2-yloxyphenyl)piperazine (PubChem CID 67555081) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is 3-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-(4-propan-2-yloxyphenyl)piperazine.

Molecular Properties

Compound Name3-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-(4-propan-2-yloxyphenyl)piperazine
PubChem CID67555081
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Name3-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-(4-propan-2-yloxyphenyl)piperazine
SMILESCC(C)Oc1ccc(N2CCNC(CCC3OCCc4ccccc43)C2)cc1
InChIInChI=1S/C24H32N2O2/c1-18(2)28-22-10-8-21(9-11-22)26-15-14-25-20(17-26)7-12-24-23-6-4-3-5-19(23)13-16-27-24/h3-6,8-11,18,20,24-25H,7,12-17H2,1-2H3
InChIKeyPMDCTLSOAZCQJC-UHFFFAOYSA-N
XLogP4.35
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-(4-propan-2-yloxyphenyl)piperazine?
The IUPAC name of 3-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-(4-propan-2-yloxyphenyl)piperazine (CID 67555081) is 3-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-(4-propan-2-yloxyphenyl)piperazine.
What is the SMILES notation for 3-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-(4-propan-2-yloxyphenyl)piperazine?
The canonical SMILES for 3-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-(4-propan-2-yloxyphenyl)piperazine is CC(C)Oc1ccc(N2CCNC(CCC3OCCc4ccccc43)C2)cc1.
What is the InChIKey of 3-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-(4-propan-2-yloxyphenyl)piperazine?
The InChIKey is PMDCTLSOAZCQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2/c1-18(2)28-22-10-8-21(9-11-22)26-15-14-25-20(17-26)7-12-24-23-6-4-3-5-19(23)13-16-27-24/h3-6,8-11,18,20,24-25H,7,12-17H2,1-2H3.
What are the key properties of 3-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-(4-propan-2-yloxyphenyl)piperazine?
3-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-(4-propan-2-yloxyphenyl)piperazine has a molecular weight of 380.53 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-(4-propan-2-yloxyphenyl)piperazine is sourced from PubChem (CID 67555081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).