2-[N-(3-hydroxypropyl)-C-(4-piperidin-1-ylpiperidin-1-yl)carbonimidoyl]propanedinitrile

C17H27N5O — CID 91376305

IUPAC2-[N-(3-hydroxypropyl)-C-(4-piperidin-1-ylpiperidin-1-yl)carbonimidoyl]propanedinitrile
SMILESN#CC(C#N)/C(=N\CCCO)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C17H27N5O/c18-13-15(14-19)17(20-7-4-12-23)22-10-5-16(6-11-22)21-8-2-1-3-9-21/h15-16,23H,1-12H2/b20-17+
InChIKeyVYVAQUFBODWBET-LVZFUZTISA-N
MW317.44 g/mol
LogP1.38
Rot. Bonds5

About 2-[N-(3-hydroxypropyl)-C-(4-piperidin-1-ylpiperidin-1-yl)carbonimidoyl]propanedinitrile

2-[N-(3-hydroxypropyl)-C-(4-piperidin-1-ylpiperidin-1-yl)carbonimidoyl]propanedinitrile (PubChem CID 91376305) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is 2-[N-(3-hydroxypropyl)-C-(4-piperidin-1-ylpiperidin-1-yl)carbonimidoyl]propanedinitrile.

Molecular Properties

Compound Name2-[N-(3-hydroxypropyl)-C-(4-piperidin-1-ylpiperidin-1-yl)carbonimidoyl]propanedinitrile
PubChem CID91376305
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name2-[N-(3-hydroxypropyl)-C-(4-piperidin-1-ylpiperidin-1-yl)carbonimidoyl]propanedinitrile
SMILESN#CC(C#N)/C(=N\CCCO)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C17H27N5O/c18-13-15(14-19)17(20-7-4-12-23)22-10-5-16(6-11-22)21-8-2-1-3-9-21/h15-16,23H,1-12H2/b20-17+
InChIKeyVYVAQUFBODWBET-LVZFUZTISA-N
XLogP1.38
TPSA86.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(3-hydroxypropyl)-C-(4-piperidin-1-ylpiperidin-1-yl)carbonimidoyl]propanedinitrile?
The IUPAC name of 2-[N-(3-hydroxypropyl)-C-(4-piperidin-1-ylpiperidin-1-yl)carbonimidoyl]propanedinitrile (CID 91376305) is 2-[N-(3-hydroxypropyl)-C-(4-piperidin-1-ylpiperidin-1-yl)carbonimidoyl]propanedinitrile.
What is the SMILES notation for 2-[N-(3-hydroxypropyl)-C-(4-piperidin-1-ylpiperidin-1-yl)carbonimidoyl]propanedinitrile?
The canonical SMILES for 2-[N-(3-hydroxypropyl)-C-(4-piperidin-1-ylpiperidin-1-yl)carbonimidoyl]propanedinitrile is N#CC(C#N)/C(=N\CCCO)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of 2-[N-(3-hydroxypropyl)-C-(4-piperidin-1-ylpiperidin-1-yl)carbonimidoyl]propanedinitrile?
The InChIKey is VYVAQUFBODWBET-LVZFUZTISA-N. The full InChI is InChI=1S/C17H27N5O/c18-13-15(14-19)17(20-7-4-12-23)22-10-5-16(6-11-22)21-8-2-1-3-9-21/h15-16,23H,1-12H2/b20-17+.
What are the key properties of 2-[N-(3-hydroxypropyl)-C-(4-piperidin-1-ylpiperidin-1-yl)carbonimidoyl]propanedinitrile?
2-[N-(3-hydroxypropyl)-C-(4-piperidin-1-ylpiperidin-1-yl)carbonimidoyl]propanedinitrile has a molecular weight of 317.44 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(3-hydroxypropyl)-C-(4-piperidin-1-ylpiperidin-1-yl)carbonimidoyl]propanedinitrile is sourced from PubChem (CID 91376305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).