2-(3,4-dichlorophenyl)-6-morpholin-2-yl-2-(pyridin-3-ylmethyl)hexanenitrile

C22H25Cl2N3O — CID 23047349

IUPAC2-(3,4-dichlorophenyl)-6-morpholin-2-yl-2-(pyridin-3-ylmethyl)hexanenitrile
SMILESN#CC(CCCCC1CNCCO1)(Cc1cccnc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H25Cl2N3O/c23-20-7-6-18(12-21(20)24)22(16-25,13-17-4-3-9-26-14-17)8-2-1-5-19-15-27-10-11-28-19/h3-4,6-7,9,12,14,19,27H,1-2,5,8,10-11,13,15H2
InChIKeyKEXUMSATBNGONG-UHFFFAOYSA-N
MW418.37 g/mol
LogP4.94
Rot. Bonds8

About 2-(3,4-dichlorophenyl)-6-morpholin-2-yl-2-(pyridin-3-ylmethyl)hexanenitrile

2-(3,4-dichlorophenyl)-6-morpholin-2-yl-2-(pyridin-3-ylmethyl)hexanenitrile (PubChem CID 23047349) has the molecular formula C22H25Cl2N3O and a molecular weight of 418.37 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-6-morpholin-2-yl-2-(pyridin-3-ylmethyl)hexanenitrile.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-6-morpholin-2-yl-2-(pyridin-3-ylmethyl)hexanenitrile
PubChem CID23047349
Molecular FormulaC22H25Cl2N3O
Molecular Weight418.37 g/mol
Exact Mass417.14
IUPAC Name2-(3,4-dichlorophenyl)-6-morpholin-2-yl-2-(pyridin-3-ylmethyl)hexanenitrile
SMILESN#CC(CCCCC1CNCCO1)(Cc1cccnc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H25Cl2N3O/c23-20-7-6-18(12-21(20)24)22(16-25,13-17-4-3-9-26-14-17)8-2-1-5-19-15-27-10-11-28-19/h3-4,6-7,9,12,14,19,27H,1-2,5,8,10-11,13,15H2
InChIKeyKEXUMSATBNGONG-UHFFFAOYSA-N
XLogP4.94
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-6-morpholin-2-yl-2-(pyridin-3-ylmethyl)hexanenitrile?
The IUPAC name of 2-(3,4-dichlorophenyl)-6-morpholin-2-yl-2-(pyridin-3-ylmethyl)hexanenitrile (CID 23047349) is 2-(3,4-dichlorophenyl)-6-morpholin-2-yl-2-(pyridin-3-ylmethyl)hexanenitrile.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-6-morpholin-2-yl-2-(pyridin-3-ylmethyl)hexanenitrile?
The canonical SMILES for 2-(3,4-dichlorophenyl)-6-morpholin-2-yl-2-(pyridin-3-ylmethyl)hexanenitrile is N#CC(CCCCC1CNCCO1)(Cc1cccnc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-6-morpholin-2-yl-2-(pyridin-3-ylmethyl)hexanenitrile?
The InChIKey is KEXUMSATBNGONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O/c23-20-7-6-18(12-21(20)24)22(16-25,13-17-4-3-9-26-14-17)8-2-1-5-19-15-27-10-11-28-19/h3-4,6-7,9,12,14,19,27H,1-2,5,8,10-11,13,15H2.
What are the key properties of 2-(3,4-dichlorophenyl)-6-morpholin-2-yl-2-(pyridin-3-ylmethyl)hexanenitrile?
2-(3,4-dichlorophenyl)-6-morpholin-2-yl-2-(pyridin-3-ylmethyl)hexanenitrile has a molecular weight of 418.37 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-6-morpholin-2-yl-2-(pyridin-3-ylmethyl)hexanenitrile is sourced from PubChem (CID 23047349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).