4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]-2-iodobenzonitrile

C22H26IN3O — CID 21358885

IUPAC4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]-2-iodobenzonitrile
SMILESCN(C)[C@@H]1CCN(CCCOc2ccc(-c3ccc(C#N)c(I)c3)cc2)C1
InChIInChI=1S/C22H26IN3O/c1-25(2)20-10-12-26(16-20)11-3-13-27-21-8-6-17(7-9-21)18-4-5-19(15-24)22(23)14-18/h4-9,14,20H,3,10-13,16H2,1-2H3/t20-/m1/s1
InChIKeyJGNDSGYDUNECKP-HXUWFJFHSA-N
MW475.37 g/mol
LogP4.23
Rot. Bonds7

About 4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]-2-iodobenzonitrile

4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]-2-iodobenzonitrile (PubChem CID 21358885) has the molecular formula C22H26IN3O and a molecular weight of 475.37 g/mol. Its IUPAC name is 4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]-2-iodobenzonitrile.

Molecular Properties

Compound Name4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]-2-iodobenzonitrile
PubChem CID21358885
Molecular FormulaC22H26IN3O
Molecular Weight475.37 g/mol
Exact Mass475.11
IUPAC Name4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]-2-iodobenzonitrile
SMILESCN(C)[C@@H]1CCN(CCCOc2ccc(-c3ccc(C#N)c(I)c3)cc2)C1
InChIInChI=1S/C22H26IN3O/c1-25(2)20-10-12-26(16-20)11-3-13-27-21-8-6-17(7-9-21)18-4-5-19(15-24)22(23)14-18/h4-9,14,20H,3,10-13,16H2,1-2H3/t20-/m1/s1
InChIKeyJGNDSGYDUNECKP-HXUWFJFHSA-N
XLogP4.23
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile
CID 63164400
1-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1,3,3-trimethylurea
CID 10136042
4-[4-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]benzonitrile
CID 22994404
1-[3-[4-[6-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N-dimethylpyrrolidin-3-amine
CID 70897183
N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-N-(3,3-dimethylbutanoyl)-3,3-dimethylbutanamide
CID 10164834
1-[2-(4-aminophenoxy)ethyl]-N,N-dimethylpyrrolidin-3-amine
CID 63166050
4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile
CID 67132046
1-[2-[4-(aminomethyl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine
CID 63166233
N-methyl-N-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]methanesulfonamide
CID 23560169
[4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]boronic acid
CID 63164732
2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]acetonitrile
CID 43586007
4-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile
CID 102676445

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]-2-iodobenzonitrile?
The IUPAC name of 4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]-2-iodobenzonitrile (CID 21358885) is 4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]-2-iodobenzonitrile.
What is the SMILES notation for 4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]-2-iodobenzonitrile?
The canonical SMILES for 4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]-2-iodobenzonitrile is CN(C)[C@@H]1CCN(CCCOc2ccc(-c3ccc(C#N)c(I)c3)cc2)C1.
What is the InChIKey of 4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]-2-iodobenzonitrile?
The InChIKey is JGNDSGYDUNECKP-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H26IN3O/c1-25(2)20-10-12-26(16-20)11-3-13-27-21-8-6-17(7-9-21)18-4-5-19(15-24)22(23)14-18/h4-9,14,20H,3,10-13,16H2,1-2H3/t20-/m1/s1.
What are the key properties of 4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]-2-iodobenzonitrile?
4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]-2-iodobenzonitrile has a molecular weight of 475.37 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]-2-iodobenzonitrile is sourced from PubChem (CID 21358885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).