1-[2-(4-chlorophenoxy)ethyl]-N-[phenyl(quinolin-2-yl)methyl]piperidine-4-carboxamide

C30H30ClN3O2 — CID 46948417

IUPAC1-[2-(4-chlorophenoxy)ethyl]-N-[phenyl(quinolin-2-yl)methyl]piperidine-4-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccc2ccccc2n1)C1CCN(CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H30ClN3O2/c31-25-11-13-26(14-12-25)36-21-20-34-18-16-24(17-19-34)30(35)33-29(23-7-2-1-3-8-23)28-15-10-22-6-4-5-9-27(22)32-28/h1-15,24,29H,16-21H2,(H,33,35)
InChIKeyXJWCDQUOSZJQRM-UHFFFAOYSA-N
MW500.04 g/mol
LogP5.88
Rot. Bonds8

About 1-[2-(4-chlorophenoxy)ethyl]-N-[phenyl(quinolin-2-yl)methyl]piperidine-4-carboxamide

1-[2-(4-chlorophenoxy)ethyl]-N-[phenyl(quinolin-2-yl)methyl]piperidine-4-carboxamide (PubChem CID 46948417) has the molecular formula C30H30ClN3O2 and a molecular weight of 500.04 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-N-[phenyl(quinolin-2-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-N-[phenyl(quinolin-2-yl)methyl]piperidine-4-carboxamide
PubChem CID46948417
Molecular FormulaC30H30ClN3O2
Molecular Weight500.04 g/mol
Exact Mass499.20
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-N-[phenyl(quinolin-2-yl)methyl]piperidine-4-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccc2ccccc2n1)C1CCN(CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H30ClN3O2/c31-25-11-13-26(14-12-25)36-21-20-34-18-16-24(17-19-34)30(35)33-29(23-7-2-1-3-8-23)28-15-10-22-6-4-5-9-27(22)32-28/h1-15,24,29H,16-21H2,(H,33,35)
InChIKeyXJWCDQUOSZJQRM-UHFFFAOYSA-N
XLogP5.88
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.04
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-N-[phenyl(quinolin-2-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-N-[phenyl(quinolin-2-yl)methyl]piperidine-4-carboxamide (CID 46948417) is 1-[2-(4-chlorophenoxy)ethyl]-N-[phenyl(quinolin-2-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-N-[phenyl(quinolin-2-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-N-[phenyl(quinolin-2-yl)methyl]piperidine-4-carboxamide is O=C(NC(c1ccccc1)c1ccc2ccccc2n1)C1CCN(CCOc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-N-[phenyl(quinolin-2-yl)methyl]piperidine-4-carboxamide?
The InChIKey is XJWCDQUOSZJQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O2/c31-25-11-13-26(14-12-25)36-21-20-34-18-16-24(17-19-34)30(35)33-29(23-7-2-1-3-8-23)28-15-10-22-6-4-5-9-27(22)32-28/h1-15,24,29H,16-21H2,(H,33,35).
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-N-[phenyl(quinolin-2-yl)methyl]piperidine-4-carboxamide?
1-[2-(4-chlorophenoxy)ethyl]-N-[phenyl(quinolin-2-yl)methyl]piperidine-4-carboxamide has a molecular weight of 500.04 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-N-[phenyl(quinolin-2-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 46948417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).