1-[2-(2-chlorophenoxy)ethyl]-N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide

C54H60Cl2N6O6 — CID 137423677

IUPAC1-[2-(2-chlorophenoxy)ethyl]-N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide
SMILESCOc1cccc(C(NC(=O)C2CCN(CCOc3ccccc3Cl)CC2)c2ccccn2)c1.COc1cccc(C(NC(=O)C2CCN(CCOc3ccccc3Cl)CC2)c2ccccn2)c1
InChIInChI=1S/2C27H30ClN3O3/c2*1-33-22-8-6-7-21(19-22)26(24-10-4-5-14-29-24)30-27(32)20-12-15-31(16-13-20)17-18-34-25-11-3-2-9-23(25)28/h2*2-11,14,19-20,26H,12-13,15-18H2,1H3,(H,30,32)
InChIKeyKZWWJCZAEDJYAO-UHFFFAOYSA-N
MW960.02 g/mol
LogP9.48
Rot. Bonds18

About 1-[2-(2-chlorophenoxy)ethyl]-N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide

1-[2-(2-chlorophenoxy)ethyl]-N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide (PubChem CID 137423677) has the molecular formula C54H60Cl2N6O6 and a molecular weight of 960.02 g/mol. Its IUPAC name is 1-[2-(2-chlorophenoxy)ethyl]-N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(2-chlorophenoxy)ethyl]-N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide
PubChem CID137423677
Molecular FormulaC54H60Cl2N6O6
Molecular Weight960.02 g/mol
Exact Mass958.40
IUPAC Name1-[2-(2-chlorophenoxy)ethyl]-N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide
SMILESCOc1cccc(C(NC(=O)C2CCN(CCOc3ccccc3Cl)CC2)c2ccccn2)c1.COc1cccc(C(NC(=O)C2CCN(CCOc3ccccc3Cl)CC2)c2ccccn2)c1
InChIInChI=1S/2C27H30ClN3O3/c2*1-33-22-8-6-7-21(19-22)26(24-10-4-5-14-29-24)30-27(32)20-12-15-31(16-13-20)17-18-34-25-11-3-2-9-23(25)28/h2*2-11,14,19-20,26H,12-13,15-18H2,1H3,(H,30,32)
InChIKeyKZWWJCZAEDJYAO-UHFFFAOYSA-N
XLogP9.48
TPSA127.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.02
LogP ≤ 59.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenoxy)ethyl]-N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(2-chlorophenoxy)ethyl]-N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide (CID 137423677) is 1-[2-(2-chlorophenoxy)ethyl]-N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(2-chlorophenoxy)ethyl]-N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(2-chlorophenoxy)ethyl]-N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide is COc1cccc(C(NC(=O)C2CCN(CCOc3ccccc3Cl)CC2)c2ccccn2)c1.COc1cccc(C(NC(=O)C2CCN(CCOc3ccccc3Cl)CC2)c2ccccn2)c1.
What is the InChIKey of 1-[2-(2-chlorophenoxy)ethyl]-N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide?
The InChIKey is KZWWJCZAEDJYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H30ClN3O3/c2*1-33-22-8-6-7-21(19-22)26(24-10-4-5-14-29-24)30-27(32)20-12-15-31(16-13-20)17-18-34-25-11-3-2-9-23(25)28/h2*2-11,14,19-20,26H,12-13,15-18H2,1H3,(H,30,32).
What are the key properties of 1-[2-(2-chlorophenoxy)ethyl]-N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide?
1-[2-(2-chlorophenoxy)ethyl]-N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide has a molecular weight of 960.02 g/mol, XLogP of 9.48, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenoxy)ethyl]-N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide is sourced from PubChem (CID 137423677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).