1-[5-[5-(4-chlorophenyl)-2-pyridinyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanimine

C25H26ClN3O — CID 89431210

IUPAC1-[5-[5-(4-chlorophenyl)-2-pyridinyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanimine
SMILESC/N=C/c1cc(-c2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCCC1
InChIInChI=1S/C25H26ClN3O/c1-27-17-22-16-20(7-11-25(22)30-15-14-29-12-2-3-13-29)24-10-6-21(18-28-24)19-4-8-23(26)9-5-19/h4-11,16-18H,2-3,12-15H2,1H3/b27-17+
InChIKeyPHAQNTKODFZEIR-WPWMEQJKSA-N
MW419.96 g/mol
LogP5.59
Rot. Bonds7

About 1-[5-[5-(4-chlorophenyl)-2-pyridinyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanimine

1-[5-[5-(4-chlorophenyl)-2-pyridinyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanimine (PubChem CID 89431210) has the molecular formula C25H26ClN3O and a molecular weight of 419.96 g/mol. Its IUPAC name is 1-[5-[5-(4-chlorophenyl)-2-pyridinyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanimine.

Molecular Properties

Compound Name1-[5-[5-(4-chlorophenyl)-2-pyridinyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanimine
PubChem CID89431210
Molecular FormulaC25H26ClN3O
Molecular Weight419.96 g/mol
Exact Mass419.18
IUPAC Name1-[5-[5-(4-chlorophenyl)-2-pyridinyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanimine
SMILESC/N=C/c1cc(-c2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCCC1
InChIInChI=1S/C25H26ClN3O/c1-27-17-22-16-20(7-11-25(22)30-15-14-29-12-2-3-13-29)24-10-6-21(18-28-24)19-4-8-23(26)9-5-19/h4-11,16-18H,2-3,12-15H2,1H3/b27-17+
InChIKeyPHAQNTKODFZEIR-WPWMEQJKSA-N
XLogP5.59
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.96
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methoxymethanimine
CID 59835849
5-(4-chlorophenyl)-2-[2-[3-(nitrosomethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine
CID 90907153
1-[2-(4-chloro-2-methylphenoxy)ethyl]piperidine
CID 869320
2-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-5-(2-pyrrolidin-1-ylethoxy)pyridine
CID 59835871
1-[2-(5-chloro-2-ethenylphenoxy)ethyl]pyrrolidine
CID 59327262
5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-8-(2-pyrrolidin-1-ylethoxy)quinoline
CID 10049588
1-[5-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]propan-2-amine
CID 54928974
1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperidine
CID 803399
5-(4-chlorophenyl)-2-[2-[3-methyl-4-(2-piperidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]ethynyl]pyridine
CID 163976853
5-phenyl-2-(2-piperidin-1-ylethoxy)pyridine
CID 126471382
1-[2-[4-(4-fluoro-3-methoxyphenyl)phenoxy]ethyl]pyrrolidine
CID 70094877
6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one
CID 67391372

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-(4-chlorophenyl)-2-pyridinyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanimine?
The IUPAC name of 1-[5-[5-(4-chlorophenyl)-2-pyridinyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanimine (CID 89431210) is 1-[5-[5-(4-chlorophenyl)-2-pyridinyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanimine.
What is the SMILES notation for 1-[5-[5-(4-chlorophenyl)-2-pyridinyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanimine?
The canonical SMILES for 1-[5-[5-(4-chlorophenyl)-2-pyridinyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanimine is C/N=C/c1cc(-c2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCCC1.
What is the InChIKey of 1-[5-[5-(4-chlorophenyl)-2-pyridinyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanimine?
The InChIKey is PHAQNTKODFZEIR-WPWMEQJKSA-N. The full InChI is InChI=1S/C25H26ClN3O/c1-27-17-22-16-20(7-11-25(22)30-15-14-29-12-2-3-13-29)24-10-6-21(18-28-24)19-4-8-23(26)9-5-19/h4-11,16-18H,2-3,12-15H2,1H3/b27-17+.
What are the key properties of 1-[5-[5-(4-chlorophenyl)-2-pyridinyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanimine?
1-[5-[5-(4-chlorophenyl)-2-pyridinyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanimine has a molecular weight of 419.96 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-(4-chlorophenyl)-2-pyridinyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanimine is sourced from PubChem (CID 89431210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).