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

C20H28N6O — CID 11726534

IUPAC2-[1-[2-[[5-[(2-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile
SMILESCC1CCCCN1Cc1ccc(CNCCN2CCNC2=C(C#N)C#N)o1
InChIInChI=1S/C20H28N6O/c1-16-4-2-3-9-26(16)15-19-6-5-18(27-19)14-23-7-10-25-11-8-24-20(25)17(12-21)13-22/h5-6,16,23-24H,2-4,7-11,14-15H2,1H3
InChIKeyPHELSVIUQBPBLW-UHFFFAOYSA-N
MW368.49 g/mol
LogP1.91
Rot. Bonds7

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

2-[1-[2-[[5-[(2-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile (PubChem CID 11726534) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is 2-[1-[2-[[5-[(2-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-[2-[[5-[(2-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile
PubChem CID11726534
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name2-[1-[2-[[5-[(2-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile
SMILESCC1CCCCN1Cc1ccc(CNCCN2CCNC2=C(C#N)C#N)o1
InChIInChI=1S/C20H28N6O/c1-16-4-2-3-9-26(16)15-19-6-5-18(27-19)14-23-7-10-25-11-8-24-20(25)17(12-21)13-22/h5-6,16,23-24H,2-4,7-11,14-15H2,1H3
InChIKeyPHELSVIUQBPBLW-UHFFFAOYSA-N
XLogP1.91
TPSA91.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 51.91
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-[(2-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[1-[2-[[5-[(2-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile (CID 11726534) is 2-[1-[2-[[5-[(2-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-[2-[[5-[(2-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-[2-[[5-[(2-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile is CC1CCCCN1Cc1ccc(CNCCN2CCNC2=C(C#N)C#N)o1.
What is the InChIKey of 2-[1-[2-[[5-[(2-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile?
The InChIKey is PHELSVIUQBPBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O/c1-16-4-2-3-9-26(16)15-19-6-5-18(27-19)14-23-7-10-25-11-8-24-20(25)17(12-21)13-22/h5-6,16,23-24H,2-4,7-11,14-15H2,1H3.
What are the key properties of 2-[1-[2-[[5-[(2-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile?
2-[1-[2-[[5-[(2-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile has a molecular weight of 368.49 g/mol, XLogP of 1.91, 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-[(2-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 11726534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).