5-[4-(butylamino)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile

C25H41N3O2 — CID 11247962

IUPAC5-[4-(butylamino)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
SMILESCCCCNC1CCN(CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)CC1
InChIInChI=1S/C25H41N3O2/c1-6-7-14-27-22-11-16-28(17-12-22)15-8-13-25(19-26,20(2)3)21-9-10-23(29-4)24(18-21)30-5/h9-10,18,20,22,27H,6-8,11-17H2,1-5H3
InChIKeyUGTJEVPEYUPLSR-UHFFFAOYSA-N
MW415.62 g/mol
LogP4.76
Rot. Bonds12

About 5-[4-(butylamino)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile

5-[4-(butylamino)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile (PubChem CID 11247962) has the molecular formula C25H41N3O2 and a molecular weight of 415.62 g/mol. Its IUPAC name is 5-[4-(butylamino)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name5-[4-(butylamino)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
PubChem CID11247962
Molecular FormulaC25H41N3O2
Molecular Weight415.62 g/mol
Exact Mass415.32
IUPAC Name5-[4-(butylamino)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
SMILESCCCCNC1CCN(CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)CC1
InChIInChI=1S/C25H41N3O2/c1-6-7-14-27-22-11-16-28(17-12-22)15-8-13-25(19-26,20(2)3)21-9-10-23(29-4)24(18-21)30-5/h9-10,18,20,22,27H,6-8,11-17H2,1-5H3
InChIKeyUGTJEVPEYUPLSR-UHFFFAOYSA-N
XLogP4.76
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.62
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[4-(butylamino)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-(butylamino)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile?
The IUPAC name of 5-[4-(butylamino)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile (CID 11247962) is 5-[4-(butylamino)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile.
What is the SMILES notation for 5-[4-(butylamino)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile?
The canonical SMILES for 5-[4-(butylamino)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile is CCCCNC1CCN(CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)CC1.
What is the InChIKey of 5-[4-(butylamino)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile?
The InChIKey is UGTJEVPEYUPLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O2/c1-6-7-14-27-22-11-16-28(17-12-22)15-8-13-25(19-26,20(2)3)21-9-10-23(29-4)24(18-21)30-5/h9-10,18,20,22,27H,6-8,11-17H2,1-5H3.
What are the key properties of 5-[4-(butylamino)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile?
5-[4-(butylamino)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile has a molecular weight of 415.62 g/mol, XLogP of 4.76, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(butylamino)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 11247962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).