2-[[2-[[5-[[di(propan-2-yl)amino]methyl]furan-2-yl]methylamino]ethylamino]-(methylamino)methylidene]propanedinitrile

C19H30N6O — CID 3077648

IUPAC2-[[2-[[5-[[di(propan-2-yl)amino]methyl]furan-2-yl]methylamino]ethylamino]-(methylamino)methylidene]propanedinitrile
SMILESCNC(NCCNCc1ccc(CN(C(C)C)C(C)C)o1)=C(C#N)C#N
InChIInChI=1S/C19H30N6O/c1-14(2)25(15(3)4)13-18-7-6-17(26-18)12-23-8-9-24-19(22-5)16(10-20)11-21/h6-7,14-15,22-24H,8-9,12-13H2,1-5H3
InChIKeyFDEMXMQQXDTVQU-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.06
Rot. Bonds11

About 2-[[2-[[5-[[di(propan-2-yl)amino]methyl]furan-2-yl]methylamino]ethylamino]-(methylamino)methylidene]propanedinitrile

2-[[2-[[5-[[di(propan-2-yl)amino]methyl]furan-2-yl]methylamino]ethylamino]-(methylamino)methylidene]propanedinitrile (PubChem CID 3077648) has the molecular formula C19H30N6O and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-[[2-[[5-[[di(propan-2-yl)amino]methyl]furan-2-yl]methylamino]ethylamino]-(methylamino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-[[5-[[di(propan-2-yl)amino]methyl]furan-2-yl]methylamino]ethylamino]-(methylamino)methylidene]propanedinitrile
PubChem CID3077648
Molecular FormulaC19H30N6O
Molecular Weight358.49 g/mol
Exact Mass358.25
IUPAC Name2-[[2-[[5-[[di(propan-2-yl)amino]methyl]furan-2-yl]methylamino]ethylamino]-(methylamino)methylidene]propanedinitrile
SMILESCNC(NCCNCc1ccc(CN(C(C)C)C(C)C)o1)=C(C#N)C#N
InChIInChI=1S/C19H30N6O/c1-14(2)25(15(3)4)13-18-7-6-17(26-18)12-23-8-9-24-19(22-5)16(10-20)11-21/h6-7,14-15,22-24H,8-9,12-13H2,1-5H3
InChIKeyFDEMXMQQXDTVQU-UHFFFAOYSA-N
XLogP2.06
TPSA100.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.06
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-[[2-[[5-[[di(propan-2-yl)amino]methyl]furan-2-yl]methylamino]ethylamino]-(methylamino)methylidene]propanedinitrile?
The IUPAC name of 2-[[2-[[5-[[di(propan-2-yl)amino]methyl]furan-2-yl]methylamino]ethylamino]-(methylamino)methylidene]propanedinitrile (CID 3077648) is 2-[[2-[[5-[[di(propan-2-yl)amino]methyl]furan-2-yl]methylamino]ethylamino]-(methylamino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-[[5-[[di(propan-2-yl)amino]methyl]furan-2-yl]methylamino]ethylamino]-(methylamino)methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-[[5-[[di(propan-2-yl)amino]methyl]furan-2-yl]methylamino]ethylamino]-(methylamino)methylidene]propanedinitrile is CNC(NCCNCc1ccc(CN(C(C)C)C(C)C)o1)=C(C#N)C#N.
What is the InChIKey of 2-[[2-[[5-[[di(propan-2-yl)amino]methyl]furan-2-yl]methylamino]ethylamino]-(methylamino)methylidene]propanedinitrile?
The InChIKey is FDEMXMQQXDTVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O/c1-14(2)25(15(3)4)13-18-7-6-17(26-18)12-23-8-9-24-19(22-5)16(10-20)11-21/h6-7,14-15,22-24H,8-9,12-13H2,1-5H3.
What are the key properties of 2-[[2-[[5-[[di(propan-2-yl)amino]methyl]furan-2-yl]methylamino]ethylamino]-(methylamino)methylidene]propanedinitrile?
2-[[2-[[5-[[di(propan-2-yl)amino]methyl]furan-2-yl]methylamino]ethylamino]-(methylamino)methylidene]propanedinitrile has a molecular weight of 358.49 g/mol, XLogP of 2.06, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-[[di(propan-2-yl)amino]methyl]furan-2-yl]methylamino]ethylamino]-(methylamino)methylidene]propanedinitrile is sourced from PubChem (CID 3077648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).