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

C17H20FN5O — CID 18918091

IUPAC2-[[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylamino]-(methylamino)methylidene]propanedinitrile
SMILESCNC(NCC1CN(Cc2ccc(F)cc2)CCO1)=C(C#N)C#N
InChIInChI=1S/C17H20FN5O/c1-21-17(14(8-19)9-20)22-10-16-12-23(6-7-24-16)11-13-2-4-15(18)5-3-13/h2-5,16,21-22H,6-7,10-12H2,1H3
InChIKeyOOUBAGVIMMXSJS-UHFFFAOYSA-N
MW329.38 g/mol
LogP1.09
Rot. Bonds6

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

2-[[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylamino]-(methylamino)methylidene]propanedinitrile (PubChem CID 18918091) has the molecular formula C17H20FN5O and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-[[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylamino]-(methylamino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylamino]-(methylamino)methylidene]propanedinitrile
PubChem CID18918091
Molecular FormulaC17H20FN5O
Molecular Weight329.38 g/mol
Exact Mass329.17
IUPAC Name2-[[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylamino]-(methylamino)methylidene]propanedinitrile
SMILESCNC(NCC1CN(Cc2ccc(F)cc2)CCO1)=C(C#N)C#N
InChIInChI=1S/C17H20FN5O/c1-21-17(14(8-19)9-20)22-10-16-12-23(6-7-24-16)11-13-2-4-15(18)5-3-13/h2-5,16,21-22H,6-7,10-12H2,1H3
InChIKeyOOUBAGVIMMXSJS-UHFFFAOYSA-N
XLogP1.09
TPSA84.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.09
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]-(methylamino)methylidene]propanedinitrile?
The IUPAC name of 2-[[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylamino]-(methylamino)methylidene]propanedinitrile (CID 18918091) is 2-[[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylamino]-(methylamino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylamino]-(methylamino)methylidene]propanedinitrile?
The canonical SMILES for 2-[[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylamino]-(methylamino)methylidene]propanedinitrile is 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]-(methylamino)methylidene]propanedinitrile?
The InChIKey is OOUBAGVIMMXSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O/c1-21-17(14(8-19)9-20)22-10-16-12-23(6-7-24-16)11-13-2-4-15(18)5-3-13/h2-5,16,21-22H,6-7,10-12H2,1H3.
What are the key properties of 2-[[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylamino]-(methylamino)methylidene]propanedinitrile?
2-[[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylamino]-(methylamino)methylidene]propanedinitrile has a molecular weight of 329.38 g/mol, XLogP of 1.09, 6 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]-(methylamino)methylidene]propanedinitrile is sourced from PubChem (CID 18918091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).