2-[methylamino-[2-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylamino]ethylamino]methylidene]propanedinitrile

C17H24N6O — CID 3077649

IUPAC2-[methylamino-[2-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylamino]ethylamino]methylidene]propanedinitrile
SMILESCNC(NCCNCc1ccc(CN2CCCC2)o1)=C(C#N)C#N
InChIInChI=1S/C17H24N6O/c1-20-17(14(10-18)11-19)22-7-6-21-12-15-4-5-16(24-15)13-23-8-2-3-9-23/h4-5,20-22H,2-3,6-9,12-13H2,1H3
InChIKeyGVHHPMZWUWYOJH-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.03
Rot. Bonds9

About 2-[methylamino-[2-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylamino]ethylamino]methylidene]propanedinitrile

2-[methylamino-[2-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylamino]ethylamino]methylidene]propanedinitrile (PubChem CID 3077649) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is 2-[methylamino-[2-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylamino]ethylamino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[methylamino-[2-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylamino]ethylamino]methylidene]propanedinitrile
PubChem CID3077649
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name2-[methylamino-[2-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylamino]ethylamino]methylidene]propanedinitrile
SMILESCNC(NCCNCc1ccc(CN2CCCC2)o1)=C(C#N)C#N
InChIInChI=1S/C17H24N6O/c1-20-17(14(10-18)11-19)22-7-6-21-12-15-4-5-16(24-15)13-23-8-2-3-9-23/h4-5,20-22H,2-3,6-9,12-13H2,1H3
InChIKeyGVHHPMZWUWYOJH-UHFFFAOYSA-N
XLogP1.03
TPSA100.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.03
H-Bond Donors ≤ 53
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-[methylamino-[2-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylamino]ethylamino]methylidene]propanedinitrile?
The IUPAC name of 2-[methylamino-[2-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylamino]ethylamino]methylidene]propanedinitrile (CID 3077649) is 2-[methylamino-[2-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylamino]ethylamino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[methylamino-[2-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylamino]ethylamino]methylidene]propanedinitrile?
The canonical SMILES for 2-[methylamino-[2-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylamino]ethylamino]methylidene]propanedinitrile is CNC(NCCNCc1ccc(CN2CCCC2)o1)=C(C#N)C#N.
What is the InChIKey of 2-[methylamino-[2-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylamino]ethylamino]methylidene]propanedinitrile?
The InChIKey is GVHHPMZWUWYOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O/c1-20-17(14(10-18)11-19)22-7-6-21-12-15-4-5-16(24-15)13-23-8-2-3-9-23/h4-5,20-22H,2-3,6-9,12-13H2,1H3.
What are the key properties of 2-[methylamino-[2-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylamino]ethylamino]methylidene]propanedinitrile?
2-[methylamino-[2-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylamino]ethylamino]methylidene]propanedinitrile has a molecular weight of 328.42 g/mol, XLogP of 1.03, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methylamino-[2-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylamino]ethylamino]methylidene]propanedinitrile is sourced from PubChem (CID 3077649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).