2-[3-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylamino]ethyl]-1H-benzimidazol-2-ylidene]propanedinitrile

C23H26N6O — CID 10408812

IUPAC2-[3-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylamino]ethyl]-1H-benzimidazol-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1Nc2ccccc2N1CCNCc1ccc(CN2CCCCC2)o1
InChIInChI=1S/C23H26N6O/c24-14-18(15-25)23-27-21-6-2-3-7-22(21)29(23)13-10-26-16-19-8-9-20(30-19)17-28-11-4-1-5-12-28/h2-3,6-9,26-27H,1,4-5,10-13,16-17H2
InChIKeyLFWBAKOCTYKRQI-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.55
Rot. Bonds7

About 2-[3-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylamino]ethyl]-1H-benzimidazol-2-ylidene]propanedinitrile

2-[3-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylamino]ethyl]-1H-benzimidazol-2-ylidene]propanedinitrile (PubChem CID 10408812) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[3-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylamino]ethyl]-1H-benzimidazol-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylamino]ethyl]-1H-benzimidazol-2-ylidene]propanedinitrile
PubChem CID10408812
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name2-[3-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylamino]ethyl]-1H-benzimidazol-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1Nc2ccccc2N1CCNCc1ccc(CN2CCCCC2)o1
InChIInChI=1S/C23H26N6O/c24-14-18(15-25)23-27-21-6-2-3-7-22(21)29(23)13-10-26-16-19-8-9-20(30-19)17-28-11-4-1-5-12-28/h2-3,6-9,26-27H,1,4-5,10-13,16-17H2
InChIKeyLFWBAKOCTYKRQI-UHFFFAOYSA-N
XLogP3.55
TPSA91.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-(2-(4-(2-Oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)furan-2-carboxamide
CID 21428857
2-(Furan-2-yl)-1,3-dimethyl-2,3-dihydro-1H-benzo[d]imidazole
CID 816799
Propanedinitrile, 2-[1-[2-[[[5-(1-piperidinylmethyl)-2-furanyl]methyl]amino]ethyl]-2-imidazolidinylidene]-
CID 131846
2-[1-[2-[[5-[(2-Methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile
CID 11726534
N-Furan-2-ylmethyl-2-[3-(3-phenyl-ureido)-8-aza-bicyclo[3.2.1]oct-8-yl]-acetamide
CID 646946
N-[2-[(5-Piperidinomethyl-2-furanyl)methylamino]ethyl]-2,3-dihydro-2-oxo-1H-benzimidazole
CID 10450804
2-(1-(2-Methoxy-phenyl)-3-{2-[(5-piperidin-1-ylmethyl-furan-2-ylmethyl)-amino]-ethyl}-imidazolidin-2-ylidene)-malononitrile
CID 44371697
2-(1-(3-Methoxy-phenyl)-3-{2-[(5-piperidin-1-ylmethyl-furan-2-ylmethyl)-amino]-ethyl}-imidazolidin-2-ylidene)-malononitrile
CID 44371715
2-(1-(4-Methoxy-phenyl)-3-{2-[(5-piperidin-1-ylmethyl-furan-2-ylmethyl)-amino]-ethyl}-imidazolidin-2-ylidene)-malononitrile
CID 44371718
2-(1-{2-[(5-Piperidin-1-ylmethyl-furan-2-ylmethyl)-amino]-ethyl}-3-p-tolyl-imidazolidin-2-ylidene)-malononitrile
CID 44371719
2-(1-Phenyl-3-{2-[(5-piperidin-1-ylmethyl-furan-2-ylmethyl)-amino]-ethyl}-imidazolidin-2-ylidene)-malononitrile
CID 44371746
2-(1-{2-[(5-Piperidin-1-ylmethyl-furan-2-ylmethyl)-amino]-ethyl}-3-m-tolyl-imidazolidin-2-ylidene)-malononitrile
CID 44371747

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylamino]ethyl]-1H-benzimidazol-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylamino]ethyl]-1H-benzimidazol-2-ylidene]propanedinitrile (CID 10408812) is 2-[3-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylamino]ethyl]-1H-benzimidazol-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylamino]ethyl]-1H-benzimidazol-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylamino]ethyl]-1H-benzimidazol-2-ylidene]propanedinitrile is N#CC(C#N)=C1Nc2ccccc2N1CCNCc1ccc(CN2CCCCC2)o1.
What is the InChIKey of 2-[3-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylamino]ethyl]-1H-benzimidazol-2-ylidene]propanedinitrile?
The InChIKey is LFWBAKOCTYKRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c24-14-18(15-25)23-27-21-6-2-3-7-22(21)29(23)13-10-26-16-19-8-9-20(30-19)17-28-11-4-1-5-12-28/h2-3,6-9,26-27H,1,4-5,10-13,16-17H2.
What are the key properties of 2-[3-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylamino]ethyl]-1H-benzimidazol-2-ylidene]propanedinitrile?
2-[3-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylamino]ethyl]-1H-benzimidazol-2-ylidene]propanedinitrile has a molecular weight of 402.50 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylamino]ethyl]-1H-benzimidazol-2-ylidene]propanedinitrile is sourced from PubChem (CID 10408812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).