oxalic acid;1-[(3-phenylmethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

C28H31N3O6 — CID 2903374

IUPACoxalic acid;1-[(3-phenylmethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
SMILESO=C(NCc1ccccn1)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C26H29N3O2.C2H2O4/c30-26(28-18-24-10-4-5-14-27-24)23-12-15-29(16-13-23)19-22-9-6-11-25(17-22)31-20-21-7-2-1-3-8-21;3-1(4)2(5)6/h1-11,14,17,23H,12-13,15-16,18-20H2,(H,28,30);(H,3,4)(H,5,6)
InChIKeyZTKHXACQAQCYMR-UHFFFAOYSA-N
MW505.57 g/mol
LogP3.34
Rot. Bonds8

About oxalic acid;1-[(3-phenylmethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

oxalic acid;1-[(3-phenylmethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 2903374) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is oxalic acid;1-[(3-phenylmethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Nameoxalic acid;1-[(3-phenylmethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
PubChem CID2903374
Molecular FormulaC28H31N3O6
Molecular Weight505.57 g/mol
Exact Mass505.22
IUPAC Nameoxalic acid;1-[(3-phenylmethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
SMILESO=C(NCc1ccccn1)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C26H29N3O2.C2H2O4/c30-26(28-18-24-10-4-5-14-27-24)23-12-15-29(16-13-23)19-22-9-6-11-25(17-22)31-20-21-7-2-1-3-8-21;3-1(4)2(5)6/h1-11,14,17,23H,12-13,15-16,18-20H2,(H,28,30);(H,3,4)(H,5,6)
InChIKeyZTKHXACQAQCYMR-UHFFFAOYSA-N
XLogP3.34
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-[(3-phenylmethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of oxalic acid;1-[(3-phenylmethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide (CID 2903374) is oxalic acid;1-[(3-phenylmethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for oxalic acid;1-[(3-phenylmethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for oxalic acid;1-[(3-phenylmethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide is O=C(NCc1ccccn1)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1-[(3-phenylmethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide?
The InChIKey is ZTKHXACQAQCYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2.C2H2O4/c30-26(28-18-24-10-4-5-14-27-24)23-12-15-29(16-13-23)19-22-9-6-11-25(17-22)31-20-21-7-2-1-3-8-21;3-1(4)2(5)6/h1-11,14,17,23H,12-13,15-16,18-20H2,(H,28,30);(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-[(3-phenylmethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide?
oxalic acid;1-[(3-phenylmethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 505.57 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-[(3-phenylmethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 2903374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).