N-[(R)-(4-chlorophenyl)-pyridin-2-ylmethyl]-N-methyl-1-[1-(2-phenoxyethyl)piperidin-4-yl]ethanamine

C28H34ClN3O — CID 121413322

IUPACN-[(R)-(4-chlorophenyl)-pyridin-2-ylmethyl]-N-methyl-1-[1-(2-phenoxyethyl)piperidin-4-yl]ethanamine
SMILESCC(C1CCN(CCOc2ccccc2)CC1)N(C)[C@H](c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C28H34ClN3O/c1-22(23-15-18-32(19-16-23)20-21-33-26-8-4-3-5-9-26)31(2)28(27-10-6-7-17-30-27)24-11-13-25(29)14-12-24/h3-14,17,22-23,28H,15-16,18-21H2,1-2H3/t22?,28-/m1/s1
InChIKeyCFZBEORUBVHCDD-AALRHGRASA-N
MW464.05 g/mol
LogP5.94
Rot. Bonds9

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

N-[(R)-(4-chlorophenyl)-pyridin-2-ylmethyl]-N-methyl-1-[1-(2-phenoxyethyl)piperidin-4-yl]ethanamine (PubChem CID 121413322) has the molecular formula C28H34ClN3O and a molecular weight of 464.05 g/mol. Its IUPAC name is N-[(R)-(4-chlorophenyl)-pyridin-2-ylmethyl]-N-methyl-1-[1-(2-phenoxyethyl)piperidin-4-yl]ethanamine.

Molecular Properties

Compound NameN-[(R)-(4-chlorophenyl)-pyridin-2-ylmethyl]-N-methyl-1-[1-(2-phenoxyethyl)piperidin-4-yl]ethanamine
PubChem CID121413322
Molecular FormulaC28H34ClN3O
Molecular Weight464.05 g/mol
Exact Mass463.24
IUPAC NameN-[(R)-(4-chlorophenyl)-pyridin-2-ylmethyl]-N-methyl-1-[1-(2-phenoxyethyl)piperidin-4-yl]ethanamine
SMILESCC(C1CCN(CCOc2ccccc2)CC1)N(C)[C@H](c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C28H34ClN3O/c1-22(23-15-18-32(19-16-23)20-21-33-26-8-4-3-5-9-26)31(2)28(27-10-6-7-17-30-27)24-11-13-25(29)14-12-24/h3-14,17,22-23,28H,15-16,18-21H2,1-2H3/t22?,28-/m1/s1
InChIKeyCFZBEORUBVHCDD-AALRHGRASA-N
XLogP5.94
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.05
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-(4-chlorophenyl)-pyridin-2-ylmethyl]-N-methyl-1-[1-(2-phenoxyethyl)piperidin-4-yl]ethanamine?
The IUPAC name of N-[(R)-(4-chlorophenyl)-pyridin-2-ylmethyl]-N-methyl-1-[1-(2-phenoxyethyl)piperidin-4-yl]ethanamine (CID 121413322) is N-[(R)-(4-chlorophenyl)-pyridin-2-ylmethyl]-N-methyl-1-[1-(2-phenoxyethyl)piperidin-4-yl]ethanamine.
What is the SMILES notation for N-[(R)-(4-chlorophenyl)-pyridin-2-ylmethyl]-N-methyl-1-[1-(2-phenoxyethyl)piperidin-4-yl]ethanamine?
The canonical SMILES for N-[(R)-(4-chlorophenyl)-pyridin-2-ylmethyl]-N-methyl-1-[1-(2-phenoxyethyl)piperidin-4-yl]ethanamine is CC(C1CCN(CCOc2ccccc2)CC1)N(C)[C@H](c1ccc(Cl)cc1)c1ccccn1.
What is the InChIKey of N-[(R)-(4-chlorophenyl)-pyridin-2-ylmethyl]-N-methyl-1-[1-(2-phenoxyethyl)piperidin-4-yl]ethanamine?
The InChIKey is CFZBEORUBVHCDD-AALRHGRASA-N. The full InChI is InChI=1S/C28H34ClN3O/c1-22(23-15-18-32(19-16-23)20-21-33-26-8-4-3-5-9-26)31(2)28(27-10-6-7-17-30-27)24-11-13-25(29)14-12-24/h3-14,17,22-23,28H,15-16,18-21H2,1-2H3/t22?,28-/m1/s1.
What are the key properties of N-[(R)-(4-chlorophenyl)-pyridin-2-ylmethyl]-N-methyl-1-[1-(2-phenoxyethyl)piperidin-4-yl]ethanamine?
N-[(R)-(4-chlorophenyl)-pyridin-2-ylmethyl]-N-methyl-1-[1-(2-phenoxyethyl)piperidin-4-yl]ethanamine has a molecular weight of 464.05 g/mol, XLogP of 5.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(4-chlorophenyl)-pyridin-2-ylmethyl]-N-methyl-1-[1-(2-phenoxyethyl)piperidin-4-yl]ethanamine is sourced from PubChem (CID 121413322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).