1-(4-chlorophenyl)-N-methyl-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine

C27H32ClN3O — CID 121412956

IUPAC1-(4-chlorophenyl)-N-methyl-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine
SMILESCN(CC1CCN(CCOc2ccccc2)CC1)C(c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C27H32ClN3O/c1-30(27(26-9-5-6-16-29-26)23-10-12-24(28)13-11-23)21-22-14-17-31(18-15-22)19-20-32-25-7-3-2-4-8-25/h2-13,16,22,27H,14-15,17-21H2,1H3
InChIKeyJKPCONACWVPLNW-UHFFFAOYSA-N
MW450.03 g/mol
LogP5.55
Rot. Bonds9

About 1-(4-chlorophenyl)-N-methyl-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine

1-(4-chlorophenyl)-N-methyl-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine (PubChem CID 121412956) has the molecular formula C27H32ClN3O and a molecular weight of 450.03 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-methyl-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-methyl-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine
PubChem CID121412956
Molecular FormulaC27H32ClN3O
Molecular Weight450.03 g/mol
Exact Mass449.22
IUPAC Name1-(4-chlorophenyl)-N-methyl-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine
SMILESCN(CC1CCN(CCOc2ccccc2)CC1)C(c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C27H32ClN3O/c1-30(27(26-9-5-6-16-29-26)23-10-12-24(28)13-11-23)21-22-14-17-31(18-15-22)19-20-32-25-7-3-2-4-8-25/h2-13,16,22,27H,14-15,17-21H2,1H3
InChIKeyJKPCONACWVPLNW-UHFFFAOYSA-N
XLogP5.55
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.03
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-chlorophenyl)-N-methyl-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine with MolForge

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Related Compounds

3-(4-Chloro-phenyl)-5-((S)-1-methyl-pyrrolidin-2-ylmethoxy)-pyridine
CID 15480243
US10155760, Example 238
CID 118419882
US10155760, Example 147
CID 118429884
2-{[2-(2-Phenylethyl)phenoxy]methyl}pyridine
CID 11973809
2-Chloro-5-(1-methyl-pyrrolidin-2-ylmethoxy)-3-(2-pyridin-4-yl-ethyl)-pyridine
CID 10426859
2-Chloro-5-(1-methyl-pyrrolidin-2-ylmethoxy)-3-(2-pyridin-2-yl-vinyl)-pyridine
CID 10947475
(2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-N,N-dimethylpropan-2-amine
CID 44340750
(2R)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-N,N-dimethylpropan-2-amine
CID 44340762
2-Chloro-3-(4-chloro-phenyl)-5-((S)-1-methyl-pyrrolidin-2-ylmethoxy)-pyridine
CID 9822806
5-(4-Chloro-phenyl)-2-[4-(2-pyrrolidin-1-yl-ethoxy)-phenylethynyl]-pyridine
CID 9978490
5-(4-Chloro-phenyl)-2-[2-(2-pyrrolidin-1-yl-ethoxy)-pyridin-5-yl-ethynyl]-pyridine
CID 10024145
3-[5-(4-Chloro-phenyl)-pyridin-2-ylethynyl]-6-(2-pyrrolidin-1-yl-ethoxy)-pyridazine
CID 10386529

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-methyl-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine?
The IUPAC name of 1-(4-chlorophenyl)-N-methyl-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine (CID 121412956) is 1-(4-chlorophenyl)-N-methyl-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-methyl-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine?
The canonical SMILES for 1-(4-chlorophenyl)-N-methyl-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine is CN(CC1CCN(CCOc2ccccc2)CC1)C(c1ccc(Cl)cc1)c1ccccn1.
What is the InChIKey of 1-(4-chlorophenyl)-N-methyl-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine?
The InChIKey is JKPCONACWVPLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O/c1-30(27(26-9-5-6-16-29-26)23-10-12-24(28)13-11-23)21-22-14-17-31(18-15-22)19-20-32-25-7-3-2-4-8-25/h2-13,16,22,27H,14-15,17-21H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-N-methyl-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine?
1-(4-chlorophenyl)-N-methyl-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine has a molecular weight of 450.03 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-methyl-N-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1-pyridin-2-ylmethanamine is sourced from PubChem (CID 121412956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).