2-[1-[3-(4-cyanopiperidin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile

C22H33N7 — CID 87663210

IUPAC2-[1-[3-(4-cyanopiperidin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1N(CCCN2CCC(C#N)CC2)CCN1CCN1CCCCC1
InChIInChI=1S/C22H33N7/c23-17-20-5-11-27(12-6-20)9-4-10-28-15-16-29(22(28)21(18-24)19-25)14-13-26-7-2-1-3-8-26/h20H,1-16H2
InChIKeyBWGBAASMONCKAX-UHFFFAOYSA-N
MW395.56 g/mol
LogP1.97
Rot. Bonds7

About 2-[1-[3-(4-cyanopiperidin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile

2-[1-[3-(4-cyanopiperidin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile (PubChem CID 87663210) has the molecular formula C22H33N7 and a molecular weight of 395.56 g/mol. Its IUPAC name is 2-[1-[3-(4-cyanopiperidin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-[3-(4-cyanopiperidin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile
PubChem CID87663210
Molecular FormulaC22H33N7
Molecular Weight395.56 g/mol
Exact Mass395.28
IUPAC Name2-[1-[3-(4-cyanopiperidin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1N(CCCN2CCC(C#N)CC2)CCN1CCN1CCCCC1
InChIInChI=1S/C22H33N7/c23-17-20-5-11-27(12-6-20)9-4-10-28-15-16-29(22(28)21(18-24)19-25)14-13-26-7-2-1-3-8-26/h20H,1-16H2
InChIKeyBWGBAASMONCKAX-UHFFFAOYSA-N
XLogP1.97
TPSA84.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.56
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(4-cyanopiperidin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[1-[3-(4-cyanopiperidin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile (CID 87663210) is 2-[1-[3-(4-cyanopiperidin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-[3-(4-cyanopiperidin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-[3-(4-cyanopiperidin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile is N#CC(C#N)=C1N(CCCN2CCC(C#N)CC2)CCN1CCN1CCCCC1.
What is the InChIKey of 2-[1-[3-(4-cyanopiperidin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile?
The InChIKey is BWGBAASMONCKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7/c23-17-20-5-11-27(12-6-20)9-4-10-28-15-16-29(22(28)21(18-24)19-25)14-13-26-7-2-1-3-8-26/h20H,1-16H2.
What are the key properties of 2-[1-[3-(4-cyanopiperidin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile?
2-[1-[3-(4-cyanopiperidin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile has a molecular weight of 395.56 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(4-cyanopiperidin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 87663210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).