4-(1H-imidazol-5-ylmethyl)-1-(4-methoxyphenyl)piperidine

C16H21N3O — CID 46912442

IUPAC4-(1H-imidazol-5-ylmethyl)-1-(4-methoxyphenyl)piperidine
SMILESCOc1ccc(N2CCC(Cc3cnc[nH]3)CC2)cc1
InChIInChI=1S/C16H21N3O/c1-20-16-4-2-15(3-5-16)19-8-6-13(7-9-19)10-14-11-17-12-18-14/h2-5,11-13H,6-10H2,1H3,(H,17,18)
InChIKeyXGWXPMUNGMSGIF-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.88
Rot. Bonds4

About 4-(1H-imidazol-5-ylmethyl)-1-(4-methoxyphenyl)piperidine

4-(1H-imidazol-5-ylmethyl)-1-(4-methoxyphenyl)piperidine (PubChem CID 46912442) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-(1H-imidazol-5-ylmethyl)-1-(4-methoxyphenyl)piperidine.

Molecular Properties

Compound Name4-(1H-imidazol-5-ylmethyl)-1-(4-methoxyphenyl)piperidine
PubChem CID46912442
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name4-(1H-imidazol-5-ylmethyl)-1-(4-methoxyphenyl)piperidine
SMILESCOc1ccc(N2CCC(Cc3cnc[nH]3)CC2)cc1
InChIInChI=1S/C16H21N3O/c1-20-16-4-2-15(3-5-16)19-8-6-13(7-9-19)10-14-11-17-12-18-14/h2-5,11-13H,6-10H2,1H3,(H,17,18)
InChIKeyXGWXPMUNGMSGIF-UHFFFAOYSA-N
XLogP2.88
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-5-ylmethyl)-1-(4-methoxyphenyl)piperidine?
The IUPAC name of 4-(1H-imidazol-5-ylmethyl)-1-(4-methoxyphenyl)piperidine (CID 46912442) is 4-(1H-imidazol-5-ylmethyl)-1-(4-methoxyphenyl)piperidine.
What is the SMILES notation for 4-(1H-imidazol-5-ylmethyl)-1-(4-methoxyphenyl)piperidine?
The canonical SMILES for 4-(1H-imidazol-5-ylmethyl)-1-(4-methoxyphenyl)piperidine is COc1ccc(N2CCC(Cc3cnc[nH]3)CC2)cc1.
What is the InChIKey of 4-(1H-imidazol-5-ylmethyl)-1-(4-methoxyphenyl)piperidine?
The InChIKey is XGWXPMUNGMSGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-20-16-4-2-15(3-5-16)19-8-6-13(7-9-19)10-14-11-17-12-18-14/h2-5,11-13H,6-10H2,1H3,(H,17,18).
What are the key properties of 4-(1H-imidazol-5-ylmethyl)-1-(4-methoxyphenyl)piperidine?
4-(1H-imidazol-5-ylmethyl)-1-(4-methoxyphenyl)piperidine has a molecular weight of 271.36 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-5-ylmethyl)-1-(4-methoxyphenyl)piperidine is sourced from PubChem (CID 46912442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).