1-[2-(4-chlorophenoxy)ethyl]-N-[(4-methylphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide

C27H30ClN3O2 — CID 46948116

IUPAC1-[2-(4-chlorophenoxy)ethyl]-N-[(4-methylphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide
SMILESCc1ccc(C(NC(=O)C2CCN(CCOc3ccc(Cl)cc3)CC2)c2ccccn2)cc1
InChIInChI=1S/C27H30ClN3O2/c1-20-5-7-21(8-6-20)26(25-4-2-3-15-29-25)30-27(32)22-13-16-31(17-14-22)18-19-33-24-11-9-23(28)10-12-24/h2-12,15,22,26H,13-14,16-19H2,1H3,(H,30,32)
InChIKeyGUPVFDAQKJKTRQ-UHFFFAOYSA-N
MW464.01 g/mol
LogP5.04
Rot. Bonds8

About 1-[2-(4-chlorophenoxy)ethyl]-N-[(4-methylphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide

1-[2-(4-chlorophenoxy)ethyl]-N-[(4-methylphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide (PubChem CID 46948116) has the molecular formula C27H30ClN3O2 and a molecular weight of 464.01 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-N-[(4-methylphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-N-[(4-methylphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide
PubChem CID46948116
Molecular FormulaC27H30ClN3O2
Molecular Weight464.01 g/mol
Exact Mass463.20
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-N-[(4-methylphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide
SMILESCc1ccc(C(NC(=O)C2CCN(CCOc3ccc(Cl)cc3)CC2)c2ccccn2)cc1
InChIInChI=1S/C27H30ClN3O2/c1-20-5-7-21(8-6-20)26(25-4-2-3-15-29-25)30-27(32)22-13-16-31(17-14-22)18-19-33-24-11-9-23(28)10-12-24/h2-12,15,22,26H,13-14,16-19H2,1H3,(H,30,32)
InChIKeyGUPVFDAQKJKTRQ-UHFFFAOYSA-N
XLogP5.04
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.01
LogP ≤ 55.04
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-[(4-methylphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-N-[(4-methylphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide (CID 46948116) is 1-[2-(4-chlorophenoxy)ethyl]-N-[(4-methylphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-N-[(4-methylphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-N-[(4-methylphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide is Cc1ccc(C(NC(=O)C2CCN(CCOc3ccc(Cl)cc3)CC2)c2ccccn2)cc1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-N-[(4-methylphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide?
The InChIKey is GUPVFDAQKJKTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O2/c1-20-5-7-21(8-6-20)26(25-4-2-3-15-29-25)30-27(32)22-13-16-31(17-14-22)18-19-33-24-11-9-23(28)10-12-24/h2-12,15,22,26H,13-14,16-19H2,1H3,(H,30,32).
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-N-[(4-methylphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide?
1-[2-(4-chlorophenoxy)ethyl]-N-[(4-methylphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide has a molecular weight of 464.01 g/mol, XLogP of 5.04, 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-[(4-methylphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide is sourced from PubChem (CID 46948116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).