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

C17H24N6O — CID 3077656

IUPAC2-[1-[2-[[5-[[ethyl(methyl)amino]methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile
SMILESCCN(C)Cc1ccc(CNCCN2CCNC2=C(C#N)C#N)o1
InChIInChI=1S/C17H24N6O/c1-3-22(2)13-16-5-4-15(24-16)12-20-6-8-23-9-7-21-17(23)14(10-18)11-19/h4-5,20-21H,3,6-9,12-13H2,1-2H3
InChIKeyNPDBRPLRDKQUMC-UHFFFAOYSA-N
MW328.42 g/mol
LogP0.98
Rot. Bonds8

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

2-[1-[2-[[5-[[ethyl(methyl)amino]methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile (PubChem CID 3077656) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is 2-[1-[2-[[5-[[ethyl(methyl)amino]methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-[2-[[5-[[ethyl(methyl)amino]methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile
PubChem CID3077656
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name2-[1-[2-[[5-[[ethyl(methyl)amino]methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile
SMILESCCN(C)Cc1ccc(CNCCN2CCNC2=C(C#N)C#N)o1
InChIInChI=1S/C17H24N6O/c1-3-22(2)13-16-5-4-15(24-16)12-20-6-8-23-9-7-21-17(23)14(10-18)11-19/h4-5,20-21H,3,6-9,12-13H2,1-2H3
InChIKeyNPDBRPLRDKQUMC-UHFFFAOYSA-N
XLogP0.98
TPSA91.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 50.98
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-[[ethyl(methyl)amino]methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[1-[2-[[5-[[ethyl(methyl)amino]methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile (CID 3077656) is 2-[1-[2-[[5-[[ethyl(methyl)amino]methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-[2-[[5-[[ethyl(methyl)amino]methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-[2-[[5-[[ethyl(methyl)amino]methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile is CCN(C)Cc1ccc(CNCCN2CCNC2=C(C#N)C#N)o1.
What is the InChIKey of 2-[1-[2-[[5-[[ethyl(methyl)amino]methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile?
The InChIKey is NPDBRPLRDKQUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O/c1-3-22(2)13-16-5-4-15(24-16)12-20-6-8-23-9-7-21-17(23)14(10-18)11-19/h4-5,20-21H,3,6-9,12-13H2,1-2H3.
What are the key properties of 2-[1-[2-[[5-[[ethyl(methyl)amino]methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile?
2-[1-[2-[[5-[[ethyl(methyl)amino]methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile has a molecular weight of 328.42 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[5-[[ethyl(methyl)amino]methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 3077656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).