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

C25H34N6 — CID 87660955

IUPAC2-[1-(1-benzylpiperidin-4-yl)-3-[1-(2-methylpyrrolidin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile
SMILESCC1CCCN1C(C)N1CCN(C2CCN(Cc3ccccc3)CC2)C1=C(C#N)C#N
InChIInChI=1S/C25H34N6/c1-20-7-6-12-29(20)21(2)30-15-16-31(25(30)23(17-26)18-27)24-10-13-28(14-11-24)19-22-8-4-3-5-9-22/h3-5,8-9,20-21,24H,6-7,10-16,19H2,1-2H3
InChIKeyGXGAYQQWDCZXCV-UHFFFAOYSA-N
MW418.59 g/mol
LogP3.36
Rot. Bonds5

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

2-[1-(1-benzylpiperidin-4-yl)-3-[1-(2-methylpyrrolidin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile (PubChem CID 87660955) has the molecular formula C25H34N6 and a molecular weight of 418.59 g/mol. Its IUPAC name is 2-[1-(1-benzylpiperidin-4-yl)-3-[1-(2-methylpyrrolidin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-(1-benzylpiperidin-4-yl)-3-[1-(2-methylpyrrolidin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile
PubChem CID87660955
Molecular FormulaC25H34N6
Molecular Weight418.59 g/mol
Exact Mass418.28
IUPAC Name2-[1-(1-benzylpiperidin-4-yl)-3-[1-(2-methylpyrrolidin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile
SMILESCC1CCCN1C(C)N1CCN(C2CCN(Cc3ccccc3)CC2)C1=C(C#N)C#N
InChIInChI=1S/C25H34N6/c1-20-7-6-12-29(20)21(2)30-15-16-31(25(30)23(17-26)18-27)24-10-13-28(14-11-24)19-22-8-4-3-5-9-22/h3-5,8-9,20-21,24H,6-7,10-16,19H2,1-2H3
InChIKeyGXGAYQQWDCZXCV-UHFFFAOYSA-N
XLogP3.36
TPSA60.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 53.36
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-(1-benzylpiperidin-4-yl)-3-(3-morpholin-4-ylpropyl)imidazolidin-2-ylidene]propanedinitrile
CID 86632537
1-benzyl-4-[(2R)-2-methylpiperidin-1-yl]piperidine
CID 30983085
1-benzyl-4-[3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]imidazolidin-1-yl]piperidine
CID 69467154
1-benzyl-4-(3-methylpiperidin-1-yl)piperidine
CID 2846252
(7aS)-2-(1-benzylpiperidin-4-yl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
CID 46222885
1-(1-benzylpiperidin-4-yl)azocane
CID 2846402
[4-[[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]methyl]phenyl]methanol
CID 110009557
propan-2-yl 1-benzylpiperidine-4-carboxylate
CID 83983156
1-(1-benzylpiperidin-4-yl)piperidin-4-ol
CID 67272846
(3S,5R)-1-(1-benzylpiperidin-4-yl)-3,5-dimethylpiperazine
CID 130914689
1-(1-benzylpiperidin-4-yl)-4-[(2R)-butan-2-yl]piperazine
CID 796148
(2S)-2-amino-N-(1-benzylpiperidin-4-yl)propanamide
CID 770488

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzylpiperidin-4-yl)-3-[1-(2-methylpyrrolidin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[1-(1-benzylpiperidin-4-yl)-3-[1-(2-methylpyrrolidin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile (CID 87660955) is 2-[1-(1-benzylpiperidin-4-yl)-3-[1-(2-methylpyrrolidin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-(1-benzylpiperidin-4-yl)-3-[1-(2-methylpyrrolidin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-(1-benzylpiperidin-4-yl)-3-[1-(2-methylpyrrolidin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile is CC1CCCN1C(C)N1CCN(C2CCN(Cc3ccccc3)CC2)C1=C(C#N)C#N.
What is the InChIKey of 2-[1-(1-benzylpiperidin-4-yl)-3-[1-(2-methylpyrrolidin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile?
The InChIKey is GXGAYQQWDCZXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6/c1-20-7-6-12-29(20)21(2)30-15-16-31(25(30)23(17-26)18-27)24-10-13-28(14-11-24)19-22-8-4-3-5-9-22/h3-5,8-9,20-21,24H,6-7,10-16,19H2,1-2H3.
What are the key properties of 2-[1-(1-benzylpiperidin-4-yl)-3-[1-(2-methylpyrrolidin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile?
2-[1-(1-benzylpiperidin-4-yl)-3-[1-(2-methylpyrrolidin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile has a molecular weight of 418.59 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzylpiperidin-4-yl)-3-[1-(2-methylpyrrolidin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 87660955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).