2-(3,4-dimethoxyphenyl)-5-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-propan-2-ylpentanenitrile

C30H41N3O2 — CID 11260066

IUPAC2-(3,4-dimethoxyphenyl)-5-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-propan-2-ylpentanenitrile
SMILESCOc1ccc(C(C#N)(CCCNC2CCN(C/C=C/c3ccccc3)CC2)C(C)C)cc1OC
InChIInChI=1S/C30H41N3O2/c1-24(2)30(23-31,26-13-14-28(34-3)29(22-26)35-4)17-9-18-32-27-15-20-33(21-16-27)19-8-12-25-10-6-5-7-11-25/h5-8,10-14,22,24,27,32H,9,15-21H2,1-4H3/b12-8+
InChIKeyNOBFVYBDBLIHPP-XYOKQWHBSA-N
MW475.68 g/mol
LogP5.67
Rot. Bonds12

About 2-(3,4-dimethoxyphenyl)-5-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-propan-2-ylpentanenitrile

2-(3,4-dimethoxyphenyl)-5-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-propan-2-ylpentanenitrile (PubChem CID 11260066) has the molecular formula C30H41N3O2 and a molecular weight of 475.68 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-propan-2-ylpentanenitrile
PubChem CID11260066
Molecular FormulaC30H41N3O2
Molecular Weight475.68 g/mol
Exact Mass475.32
IUPAC Name2-(3,4-dimethoxyphenyl)-5-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-propan-2-ylpentanenitrile
SMILESCOc1ccc(C(C#N)(CCCNC2CCN(C/C=C/c3ccccc3)CC2)C(C)C)cc1OC
InChIInChI=1S/C30H41N3O2/c1-24(2)30(23-31,26-13-14-28(34-3)29(22-26)35-4)17-9-18-32-27-15-20-33(21-16-27)19-8-12-25-10-6-5-7-11-25/h5-8,10-14,22,24,27,32H,9,15-21H2,1-4H3/b12-8+
InChIKeyNOBFVYBDBLIHPP-XYOKQWHBSA-N
XLogP5.67
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.68
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)-5-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-propan-2-ylpentanenitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-propan-2-ylpentanenitrile (CID 11260066) is 2-(3,4-dimethoxyphenyl)-5-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-propan-2-ylpentanenitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-propan-2-ylpentanenitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-propan-2-ylpentanenitrile is COc1ccc(C(C#N)(CCCNC2CCN(C/C=C/c3ccccc3)CC2)C(C)C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-propan-2-ylpentanenitrile?
The InChIKey is NOBFVYBDBLIHPP-XYOKQWHBSA-N. The full InChI is InChI=1S/C30H41N3O2/c1-24(2)30(23-31,26-13-14-28(34-3)29(22-26)35-4)17-9-18-32-27-15-20-33(21-16-27)19-8-12-25-10-6-5-7-11-25/h5-8,10-14,22,24,27,32H,9,15-21H2,1-4H3/b12-8+.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-propan-2-ylpentanenitrile?
2-(3,4-dimethoxyphenyl)-5-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-propan-2-ylpentanenitrile has a molecular weight of 475.68 g/mol, XLogP of 5.67, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 11260066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).