2-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile

C21H35N7 — CID 87662448

IUPAC2-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile
SMILESCN1CCN(CCN2CCN(CCCN3CCCCC3)C2=C(C#N)C#N)CC1
InChIInChI=1S/C21H35N7/c1-24-10-12-26(13-11-24)14-15-28-17-16-27(21(28)20(18-22)19-23)9-5-8-25-6-3-2-4-7-25/h2-17H2,1H3
InChIKeyJIBIABDFEOGCBR-UHFFFAOYSA-N
MW385.56 g/mol
LogP0.99
Rot. Bonds7

About 2-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile

2-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile (PubChem CID 87662448) has the molecular formula C21H35N7 and a molecular weight of 385.56 g/mol. Its IUPAC name is 2-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile
PubChem CID87662448
Molecular FormulaC21H35N7
Molecular Weight385.56 g/mol
Exact Mass385.30
IUPAC Name2-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile
SMILESCN1CCN(CCN2CCN(CCCN3CCCCC3)C2=C(C#N)C#N)CC1
InChIInChI=1S/C21H35N7/c1-24-10-12-26(13-11-24)14-15-28-17-16-27(21(28)20(18-22)19-23)9-5-8-25-6-3-2-4-7-25/h2-17H2,1H3
InChIKeyJIBIABDFEOGCBR-UHFFFAOYSA-N
XLogP0.99
TPSA63.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 50.99
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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Related Compounds

2-[1-[3-(4-cyanopiperidin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile
CID 87663210
2-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile
CID 87662144
2-[1-[2-(2-methylpyrrolidin-1-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile
CID 87661258
bis((E)-but-2-enedioic acid);2-[1-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile
CID 86632471
2-isocyano-2-[1-(2-pyrrolidin-1-ylethyl)-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile
CID 76603642
2-[1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile
CID 87662467
1-methyl-4-(4-piperidin-1-ylbutyl)piperazine
CID 54547768
2-[3-(3-piperidin-1-ylpropyl)-1-(1-propan-2-ylpiperidin-4-yl)-4H-pyrimidin-2-ylidene]propanedinitrile
CID 87662326
2-[1-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]imidazolidin-2-ylidene]propanedinitrile
CID 87661103
2-isocyano-2-[1-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile
CID 91343488
5-(4-methyl-1,4-diazepan-1-yl)pentanenitrile
CID 60688742
2-[1-(3-bromopropyl)-3-(3-hydroxypropyl)imidazolidin-2-ylidene]propanedinitrile
CID 86632486

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile (CID 87662448) is 2-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile is CN1CCN(CCN2CCN(CCCN3CCCCC3)C2=C(C#N)C#N)CC1.
What is the InChIKey of 2-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile?
The InChIKey is JIBIABDFEOGCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7/c1-24-10-12-26(13-11-24)14-15-28-17-16-27(21(28)20(18-22)19-23)9-5-8-25-6-3-2-4-7-25/h2-17H2,1H3.
What are the key properties of 2-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile?
2-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile has a molecular weight of 385.56 g/mol, XLogP of 0.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 87662448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).