2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile

C16H22N6O — CID 3077654

IUPAC2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile
SMILESCN(C)Cc1ccc(CNCCN2CCNC2=C(C#N)C#N)o1
InChIInChI=1S/C16H22N6O/c1-21(2)12-15-4-3-14(23-15)11-19-5-7-22-8-6-20-16(22)13(9-17)10-18/h3-4,19-20H,5-8,11-12H2,1-2H3
InChIKeyYQWKSZPFQPPLDB-UHFFFAOYSA-N
MW314.39 g/mol
LogP0.59
Rot. Bonds7

About 2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile

2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile (PubChem CID 3077654) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile
PubChem CID3077654
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile
SMILESCN(C)Cc1ccc(CNCCN2CCNC2=C(C#N)C#N)o1
InChIInChI=1S/C16H22N6O/c1-21(2)12-15-4-3-14(23-15)11-19-5-7-22-8-6-20-16(22)13(9-17)10-18/h3-4,19-20H,5-8,11-12H2,1-2H3
InChIKeyYQWKSZPFQPPLDB-UHFFFAOYSA-N
XLogP0.59
TPSA91.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.59
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile (CID 3077654) is 2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile is CN(C)Cc1ccc(CNCCN2CCNC2=C(C#N)C#N)o1.
What is the InChIKey of 2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile?
The InChIKey is YQWKSZPFQPPLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-21(2)12-15-4-3-14(23-15)11-19-5-7-22-8-6-20-16(22)13(9-17)10-18/h3-4,19-20H,5-8,11-12H2,1-2H3.
What are the key properties of 2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile?
2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile has a molecular weight of 314.39 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 3077654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).