2-[1-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]imidazolidin-2-ylidene]propanedinitrile

C22H36N6 — CID 87661103

IUPAC2-[1-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]imidazolidin-2-ylidene]propanedinitrile
SMILESC[C@@H]1CCCN1CCCCN1CCN(CCN2CCC[C@H]2C)C1=C(C#N)C#N
InChIInChI=1S/C22H36N6/c1-19-7-5-11-25(19)9-3-4-10-27-15-16-28(22(27)21(17-23)18-24)14-13-26-12-6-8-20(26)2/h19-20H,3-16H2,1-2H3/t19-,20-/m1/s1
InChIKeyXFVJTMPJTVLDKK-WOJBJXKFSA-N
MW384.57 g/mol
LogP2.61
Rot. Bonds8

About 2-[1-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]imidazolidin-2-ylidene]propanedinitrile

2-[1-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]imidazolidin-2-ylidene]propanedinitrile (PubChem CID 87661103) has the molecular formula C22H36N6 and a molecular weight of 384.57 g/mol. Its IUPAC name is 2-[1-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]imidazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]imidazolidin-2-ylidene]propanedinitrile
PubChem CID87661103
Molecular FormulaC22H36N6
Molecular Weight384.57 g/mol
Exact Mass384.30
IUPAC Name2-[1-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]imidazolidin-2-ylidene]propanedinitrile
SMILESC[C@@H]1CCCN1CCCCN1CCN(CCN2CCC[C@H]2C)C1=C(C#N)C#N
InChIInChI=1S/C22H36N6/c1-19-7-5-11-25(19)9-3-4-10-27-15-16-28(22(27)21(17-23)18-24)14-13-26-12-6-8-20(26)2/h19-20H,3-16H2,1-2H3/t19-,20-/m1/s1
InChIKeyXFVJTMPJTVLDKK-WOJBJXKFSA-N
XLogP2.61
TPSA60.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(2-methylpyrrolidin-1-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile
CID 87661258
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-[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-isocyano-2-[1-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)imidazolidin-2-ylidene]acetonitrile
CID 91272993
2-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-piperidin-1-ylpropyl)imidazolidin-2-ylidene]propanedinitrile
CID 87662448
2-[(2S)-2-methylpyrrolidin-1-yl]acetonitrile
CID 167444158
1-(5-chloropentyl)-2-methylpyrrolidine
CID 61288938
9-(2-methylpyrrolidin-1-yl)nonane-1-thiol
CID 105343993
6-[(2R)-2-methylpyrrolidin-1-yl]hexanoic acid
CID 174674444
1-butyl-2-methylpyrrolidine;hydrobromide
CID 174642317

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]imidazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[1-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]imidazolidin-2-ylidene]propanedinitrile (CID 87661103) is 2-[1-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]imidazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]imidazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]imidazolidin-2-ylidene]propanedinitrile is C[C@@H]1CCCN1CCCCN1CCN(CCN2CCC[C@H]2C)C1=C(C#N)C#N.
What is the InChIKey of 2-[1-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]imidazolidin-2-ylidene]propanedinitrile?
The InChIKey is XFVJTMPJTVLDKK-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H36N6/c1-19-7-5-11-25(19)9-3-4-10-27-15-16-28(22(27)21(17-23)18-24)14-13-26-12-6-8-20(26)2/h19-20H,3-16H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of 2-[1-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]imidazolidin-2-ylidene]propanedinitrile?
2-[1-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]imidazolidin-2-ylidene]propanedinitrile has a molecular weight of 384.57 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(2R)-2-methylpyrrolidin-1-yl]butyl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]imidazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 87661103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).