2-isocyano-2-[1-(2-pyrrolidin-1-ylethyl)-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile

C19H30N6 — CID 76603642

IUPAC2-isocyano-2-[1-(2-pyrrolidin-1-ylethyl)-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile
SMILES[C-]#[N+]C(C#N)=C1N(CCCN2CCCC2)CCN1CCN1CCCC1
InChIInChI=1S/C19H30N6/c1-21-18(17-20)19-24(12-6-11-22-7-2-3-8-22)15-16-25(19)14-13-23-9-4-5-10-23/h2-16H2
InChIKeyACHYEPPPTWDGDD-UHFFFAOYSA-N
MW342.49 g/mol
LogP1.80
Rot. Bonds7

About 2-isocyano-2-[1-(2-pyrrolidin-1-ylethyl)-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile

2-isocyano-2-[1-(2-pyrrolidin-1-ylethyl)-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile (PubChem CID 76603642) has the molecular formula C19H30N6 and a molecular weight of 342.49 g/mol. Its IUPAC name is 2-isocyano-2-[1-(2-pyrrolidin-1-ylethyl)-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile.

Molecular Properties

Compound Name2-isocyano-2-[1-(2-pyrrolidin-1-ylethyl)-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile
PubChem CID76603642
Molecular FormulaC19H30N6
Molecular Weight342.49 g/mol
Exact Mass342.25
IUPAC Name2-isocyano-2-[1-(2-pyrrolidin-1-ylethyl)-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile
SMILES[C-]#[N+]C(C#N)=C1N(CCCN2CCCC2)CCN1CCN1CCCC1
InChIInChI=1S/C19H30N6/c1-21-18(17-20)19-24(12-6-11-22-7-2-3-8-22)15-16-25(19)14-13-23-9-4-5-10-23/h2-16H2
InChIKeyACHYEPPPTWDGDD-UHFFFAOYSA-N
XLogP1.80
TPSA41.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[3-(azepan-1-yl)propyl]-3-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]imidazolidin-2-ylidene]-2-isocyanoacetonitrile
CID 76603656
2-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]-2-isocyanoacetonitrile
CID 76603621
2-isocyano-2-[1-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile
CID 91343488
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
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-[1-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile
CID 87662144
2-isocyano-2-[1-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)imidazolidin-2-ylidene]acetonitrile
CID 91272993
N-[2-[(2E)-2-[cyano(isocyano)methylidene]-3-(naphthalen-1-ylmethyl)imidazolidin-1-yl]ethyl]-N-ethyl-4-(piperidin-1-ylmethyl)benzamide
CID 22888169
5-(azocan-1-yl)pentanenitrile
CID 60688798

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-2-[1-(2-pyrrolidin-1-ylethyl)-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile?
The IUPAC name of 2-isocyano-2-[1-(2-pyrrolidin-1-ylethyl)-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile (CID 76603642) is 2-isocyano-2-[1-(2-pyrrolidin-1-ylethyl)-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile.
What is the SMILES notation for 2-isocyano-2-[1-(2-pyrrolidin-1-ylethyl)-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile?
The canonical SMILES for 2-isocyano-2-[1-(2-pyrrolidin-1-ylethyl)-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile is [C-]#[N+]C(C#N)=C1N(CCCN2CCCC2)CCN1CCN1CCCC1.
What is the InChIKey of 2-isocyano-2-[1-(2-pyrrolidin-1-ylethyl)-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile?
The InChIKey is ACHYEPPPTWDGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6/c1-21-18(17-20)19-24(12-6-11-22-7-2-3-8-22)15-16-25(19)14-13-23-9-4-5-10-23/h2-16H2.
What are the key properties of 2-isocyano-2-[1-(2-pyrrolidin-1-ylethyl)-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile?
2-isocyano-2-[1-(2-pyrrolidin-1-ylethyl)-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile has a molecular weight of 342.49 g/mol, XLogP of 1.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-2-[1-(2-pyrrolidin-1-ylethyl)-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile is sourced from PubChem (CID 76603642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).