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

C28H33N3O3 — CID 46948687

IUPACN-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide
SMILESCOc1ccc(C(NC(=O)C2CCN(CCCOc3ccccc3)CC2)c2ccccn2)cc1
InChIInChI=1S/C28H33N3O3/c1-33-24-13-11-22(12-14-24)27(26-10-5-6-17-29-26)30-28(32)23-15-19-31(20-16-23)18-7-21-34-25-8-3-2-4-9-25/h2-6,8-14,17,23,27H,7,15-16,18-21H2,1H3,(H,30,32)
InChIKeyXJYBVCVUMHRHKR-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.48
Rot. Bonds10

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

N-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide (PubChem CID 46948687) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide
PubChem CID46948687
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC NameN-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide
SMILESCOc1ccc(C(NC(=O)C2CCN(CCCOc3ccccc3)CC2)c2ccccn2)cc1
InChIInChI=1S/C28H33N3O3/c1-33-24-13-11-22(12-14-24)27(26-10-5-6-17-29-26)30-28(32)23-15-19-31(20-16-23)18-7-21-34-25-8-3-2-4-9-25/h2-6,8-14,17,23,27H,7,15-16,18-21H2,1H3,(H,30,32)
InChIKeyXJYBVCVUMHRHKR-UHFFFAOYSA-N
XLogP4.48
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide (CID 46948687) is N-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide is COc1ccc(C(NC(=O)C2CCN(CCCOc3ccccc3)CC2)c2ccccn2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide?
The InChIKey is XJYBVCVUMHRHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-33-24-13-11-22(12-14-24)27(26-10-5-6-17-29-26)30-28(32)23-15-19-31(20-16-23)18-7-21-34-25-8-3-2-4-9-25/h2-6,8-14,17,23,27H,7,15-16,18-21H2,1H3,(H,30,32).
What are the key properties of N-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide?
N-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide is sourced from PubChem (CID 46948687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).