2-[[4-(piperidin-1-ylmethyl)piperidin-1-yl]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]propanedinitrile

C23H38N6 — CID 86632517

IUPAC2-[[4-(piperidin-1-ylmethyl)piperidin-1-yl]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]propanedinitrile
SMILESCC(C)N1CCC(NC(=C(C#N)C#N)N2CCC(CN3CCCCC3)CC2)CC1
InChIInChI=1S/C23H38N6/c1-19(2)28-14-8-22(9-15-28)26-23(21(16-24)17-25)29-12-6-20(7-13-29)18-27-10-4-3-5-11-27/h19-20,22,26H,3-15,18H2,1-2H3
InChIKeyQUIAJZRGBNNVAS-UHFFFAOYSA-N
MW398.60 g/mol
LogP2.91
Rot. Bonds6

About 2-[[4-(piperidin-1-ylmethyl)piperidin-1-yl]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]propanedinitrile

2-[[4-(piperidin-1-ylmethyl)piperidin-1-yl]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]propanedinitrile (PubChem CID 86632517) has the molecular formula C23H38N6 and a molecular weight of 398.60 g/mol. Its IUPAC name is 2-[[4-(piperidin-1-ylmethyl)piperidin-1-yl]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(piperidin-1-ylmethyl)piperidin-1-yl]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]propanedinitrile
PubChem CID86632517
Molecular FormulaC23H38N6
Molecular Weight398.60 g/mol
Exact Mass398.32
IUPAC Name2-[[4-(piperidin-1-ylmethyl)piperidin-1-yl]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]propanedinitrile
SMILESCC(C)N1CCC(NC(=C(C#N)C#N)N2CCC(CN3CCCCC3)CC2)CC1
InChIInChI=1S/C23H38N6/c1-19(2)28-14-8-22(9-15-28)26-23(21(16-24)17-25)29-12-6-20(7-13-29)18-27-10-4-3-5-11-27/h19-20,22,26H,3-15,18H2,1-2H3
InChIKeyQUIAJZRGBNNVAS-UHFFFAOYSA-N
XLogP2.91
TPSA69.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.60
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[4-(piperidin-1-ylmethyl)piperidin-1-yl]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]propanedinitrile 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 2-[[4-(piperidin-1-ylmethyl)piperidin-1-yl]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(piperidin-1-ylmethyl)piperidin-1-yl]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]propanedinitrile (CID 86632517) is 2-[[4-(piperidin-1-ylmethyl)piperidin-1-yl]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(piperidin-1-ylmethyl)piperidin-1-yl]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(piperidin-1-ylmethyl)piperidin-1-yl]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]propanedinitrile is CC(C)N1CCC(NC(=C(C#N)C#N)N2CCC(CN3CCCCC3)CC2)CC1.
What is the InChIKey of 2-[[4-(piperidin-1-ylmethyl)piperidin-1-yl]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]propanedinitrile?
The InChIKey is QUIAJZRGBNNVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6/c1-19(2)28-14-8-22(9-15-28)26-23(21(16-24)17-25)29-12-6-20(7-13-29)18-27-10-4-3-5-11-27/h19-20,22,26H,3-15,18H2,1-2H3.
What are the key properties of 2-[[4-(piperidin-1-ylmethyl)piperidin-1-yl]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]propanedinitrile?
2-[[4-(piperidin-1-ylmethyl)piperidin-1-yl]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]propanedinitrile has a molecular weight of 398.60 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(piperidin-1-ylmethyl)piperidin-1-yl]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]propanedinitrile is sourced from PubChem (CID 86632517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).