2-[[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylamino]-(2-methylpropylamino)methylidene]propanedinitrile

C20H26FN5O — CID 18918093

IUPAC2-[[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylamino]-(2-methylpropylamino)methylidene]propanedinitrile
SMILESCC(C)CNC(NCC1CN(Cc2ccc(F)cc2)CCO1)=C(C#N)C#N
InChIInChI=1S/C20H26FN5O/c1-15(2)11-24-20(17(9-22)10-23)25-12-19-14-26(7-8-27-19)13-16-3-5-18(21)6-4-16/h3-6,15,19,24-25H,7-8,11-14H2,1-2H3
InChIKeyVUVNESZTKDDMHM-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.12
Rot. Bonds8

About 2-[[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylamino]-(2-methylpropylamino)methylidene]propanedinitrile

2-[[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylamino]-(2-methylpropylamino)methylidene]propanedinitrile (PubChem CID 18918093) has the molecular formula C20H26FN5O and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-[[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylamino]-(2-methylpropylamino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylamino]-(2-methylpropylamino)methylidene]propanedinitrile
PubChem CID18918093
Molecular FormulaC20H26FN5O
Molecular Weight371.46 g/mol
Exact Mass371.21
IUPAC Name2-[[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylamino]-(2-methylpropylamino)methylidene]propanedinitrile
SMILESCC(C)CNC(NCC1CN(Cc2ccc(F)cc2)CCO1)=C(C#N)C#N
InChIInChI=1S/C20H26FN5O/c1-15(2)11-24-20(17(9-22)10-23)25-12-19-14-26(7-8-27-19)13-16-3-5-18(21)6-4-16/h3-6,15,19,24-25H,7-8,11-14H2,1-2H3
InChIKeyVUVNESZTKDDMHM-UHFFFAOYSA-N
XLogP2.12
TPSA84.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylamino]-(2-methylpropylamino)methylidene]propanedinitrile?
The IUPAC name of 2-[[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylamino]-(2-methylpropylamino)methylidene]propanedinitrile (CID 18918093) is 2-[[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylamino]-(2-methylpropylamino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylamino]-(2-methylpropylamino)methylidene]propanedinitrile?
The canonical SMILES for 2-[[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylamino]-(2-methylpropylamino)methylidene]propanedinitrile is CC(C)CNC(NCC1CN(Cc2ccc(F)cc2)CCO1)=C(C#N)C#N.
What is the InChIKey of 2-[[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylamino]-(2-methylpropylamino)methylidene]propanedinitrile?
The InChIKey is VUVNESZTKDDMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O/c1-15(2)11-24-20(17(9-22)10-23)25-12-19-14-26(7-8-27-19)13-16-3-5-18(21)6-4-16/h3-6,15,19,24-25H,7-8,11-14H2,1-2H3.
What are the key properties of 2-[[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylamino]-(2-methylpropylamino)methylidene]propanedinitrile?
2-[[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylamino]-(2-methylpropylamino)methylidene]propanedinitrile has a molecular weight of 371.46 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylamino]-(2-methylpropylamino)methylidene]propanedinitrile is sourced from PubChem (CID 18918093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).