5-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile

C27H36N2O4 — CID 70439503

IUPAC5-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
SMILESCOc1cc(OC)cc(C(C#N)(CCCNCCCc2ccc3c(c2)OCCO3)C(C)C)c1
InChIInChI=1S/C27H36N2O4/c1-20(2)27(19-28,22-16-23(30-3)18-24(17-22)31-4)10-6-12-29-11-5-7-21-8-9-25-26(15-21)33-14-13-32-25/h8-9,15-18,20,29H,5-7,10-14H2,1-4H3
InChIKeyIZSQDZAPZHILQO-UHFFFAOYSA-N
MW452.60 g/mol
LogP4.89
Rot. Bonds12

About 5-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile

5-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile (PubChem CID 70439503) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is 5-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name5-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
PubChem CID70439503
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name5-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
SMILESCOc1cc(OC)cc(C(C#N)(CCCNCCCc2ccc3c(c2)OCCO3)C(C)C)c1
InChIInChI=1S/C27H36N2O4/c1-20(2)27(19-28,22-16-23(30-3)18-24(17-22)31-4)10-6-12-29-11-5-7-21-8-9-25-26(15-21)33-14-13-32-25/h8-9,15-18,20,29H,5-7,10-14H2,1-4H3
InChIKeyIZSQDZAPZHILQO-UHFFFAOYSA-N
XLogP4.89
TPSA72.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile?
The IUPAC name of 5-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile (CID 70439503) is 5-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile.
What is the SMILES notation for 5-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile?
The canonical SMILES for 5-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile is COc1cc(OC)cc(C(C#N)(CCCNCCCc2ccc3c(c2)OCCO3)C(C)C)c1.
What is the InChIKey of 5-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile?
The InChIKey is IZSQDZAPZHILQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-20(2)27(19-28,22-16-23(30-3)18-24(17-22)31-4)10-6-12-29-11-5-7-21-8-9-25-26(15-21)33-14-13-32-25/h8-9,15-18,20,29H,5-7,10-14H2,1-4H3.
What are the key properties of 5-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile?
5-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile has a molecular weight of 452.60 g/mol, XLogP of 4.89, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 70439503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).