2-[1-[2-(2-methylpyrrolidin-1-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile

C20H32N6 — CID 87661258

IUPAC2-[1-[2-(2-methylpyrrolidin-1-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile
SMILESCC1CCCN1CCN1CCN(CCCN2CCCC2)C1=C(C#N)C#N
InChIInChI=1S/C20H32N6/c1-18-6-4-10-24(18)12-13-26-15-14-25(20(26)19(16-21)17-22)11-5-9-23-7-2-3-8-23/h18H,2-15H2,1H3
InChIKeyWELNXXYWKIZYSL-UHFFFAOYSA-N
MW356.52 g/mol
LogP1.83
Rot. Bonds7

About 2-[1-[2-(2-methylpyrrolidin-1-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile

2-[1-[2-(2-methylpyrrolidin-1-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile (PubChem CID 87661258) has the molecular formula C20H32N6 and a molecular weight of 356.52 g/mol. Its IUPAC name is 2-[1-[2-(2-methylpyrrolidin-1-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-[2-(2-methylpyrrolidin-1-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile
PubChem CID87661258
Molecular FormulaC20H32N6
Molecular Weight356.52 g/mol
Exact Mass356.27
IUPAC Name2-[1-[2-(2-methylpyrrolidin-1-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile
SMILESCC1CCCN1CCN1CCN(CCCN2CCCC2)C1=C(C#N)C#N
InChIInChI=1S/C20H32N6/c1-18-6-4-10-24(18)12-13-26-15-14-25(20(26)19(16-21)17-22)11-5-9-23-7-2-3-8-23/h18H,2-15H2,1H3
InChIKeyWELNXXYWKIZYSL-UHFFFAOYSA-N
XLogP1.83
TPSA60.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.52
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile
CID 87662467
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
2-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazolidin-2-ylidene]propanedinitrile
CID 86632491
2-isocyano-2-[1-[3-(2-methylpiperidin-1-yl)propyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile
CID 76603664
2-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile
CID 87662448
2-[1-[3-(4-cyanopiperidin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile
CID 87663210
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-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile
CID 87662144
1-methyl-4-[3-(2-methylpiperidin-1-yl)propyl]piperazine
CID 174676433
N'-[3-(2-methylpyrrolidin-1-yl)propyl]-N-(3-pyrrolidin-1-ylpropyl)ethane-1,2-diamine
CID 143268112

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-methylpyrrolidin-1-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[1-[2-(2-methylpyrrolidin-1-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile (CID 87661258) is 2-[1-[2-(2-methylpyrrolidin-1-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-[2-(2-methylpyrrolidin-1-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-[2-(2-methylpyrrolidin-1-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile is CC1CCCN1CCN1CCN(CCCN2CCCC2)C1=C(C#N)C#N.
What is the InChIKey of 2-[1-[2-(2-methylpyrrolidin-1-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile?
The InChIKey is WELNXXYWKIZYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6/c1-18-6-4-10-24(18)12-13-26-15-14-25(20(26)19(16-21)17-22)11-5-9-23-7-2-3-8-23/h18H,2-15H2,1H3.
What are the key properties of 2-[1-[2-(2-methylpyrrolidin-1-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile?
2-[1-[2-(2-methylpyrrolidin-1-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile has a molecular weight of 356.52 g/mol, XLogP of 1.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-methylpyrrolidin-1-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 87661258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).