1-[1-[3-(4-iodophenyl)-3-phenylpropyl]piperidin-4-yl]-2-methylbenzimidazole

C28H30IN3 — CID 58282556

IUPAC1-[1-[3-(4-iodophenyl)-3-phenylpropyl]piperidin-4-yl]-2-methylbenzimidazole
SMILESCc1nc2ccccc2n1C1CCN(CCC(c2ccccc2)c2ccc([123I])cc2)CC1
InChIInChI=1S/C28H30IN3/c1-21-30-27-9-5-6-10-28(27)32(21)25-15-18-31(19-16-25)20-17-26(22-7-3-2-4-8-22)23-11-13-24(29)14-12-23/h2-14,25-26H,15-20H2,1H3/i29-4
InChIKeyGQARSKLEVFFSFN-GZUOPVTASA-N
MW531.47 g/mol
LogP6.81
Rot. Bonds6

About 1-[1-[3-(4-iodophenyl)-3-phenylpropyl]piperidin-4-yl]-2-methylbenzimidazole

1-[1-[3-(4-iodophenyl)-3-phenylpropyl]piperidin-4-yl]-2-methylbenzimidazole (PubChem CID 58282556) has the molecular formula C28H30IN3 and a molecular weight of 531.47 g/mol. Its IUPAC name is 1-[1-[3-(4-iodophenyl)-3-phenylpropyl]piperidin-4-yl]-2-methylbenzimidazole.

Molecular Properties

Compound Name1-[1-[3-(4-iodophenyl)-3-phenylpropyl]piperidin-4-yl]-2-methylbenzimidazole
PubChem CID58282556
Molecular FormulaC28H30IN3
Molecular Weight531.47 g/mol
Exact Mass531.15
IUPAC Name1-[1-[3-(4-iodophenyl)-3-phenylpropyl]piperidin-4-yl]-2-methylbenzimidazole
SMILESCc1nc2ccccc2n1C1CCN(CCC(c2ccccc2)c2ccc([123I])cc2)CC1
InChIInChI=1S/C28H30IN3/c1-21-30-27-9-5-6-10-28(27)32(21)25-15-18-31(19-16-25)20-17-26(22-7-3-2-4-8-22)23-11-13-24(29)14-12-23/h2-14,25-26H,15-20H2,1H3/i29-4
InChIKeyGQARSKLEVFFSFN-GZUOPVTASA-N
XLogP6.81
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.47
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(4-iodophenyl)-3-phenylpropyl]piperidin-4-yl]-2-methylbenzimidazole?
The IUPAC name of 1-[1-[3-(4-iodophenyl)-3-phenylpropyl]piperidin-4-yl]-2-methylbenzimidazole (CID 58282556) is 1-[1-[3-(4-iodophenyl)-3-phenylpropyl]piperidin-4-yl]-2-methylbenzimidazole.
What is the SMILES notation for 1-[1-[3-(4-iodophenyl)-3-phenylpropyl]piperidin-4-yl]-2-methylbenzimidazole?
The canonical SMILES for 1-[1-[3-(4-iodophenyl)-3-phenylpropyl]piperidin-4-yl]-2-methylbenzimidazole is Cc1nc2ccccc2n1C1CCN(CCC(c2ccccc2)c2ccc([123I])cc2)CC1.
What is the InChIKey of 1-[1-[3-(4-iodophenyl)-3-phenylpropyl]piperidin-4-yl]-2-methylbenzimidazole?
The InChIKey is GQARSKLEVFFSFN-GZUOPVTASA-N. The full InChI is InChI=1S/C28H30IN3/c1-21-30-27-9-5-6-10-28(27)32(21)25-15-18-31(19-16-25)20-17-26(22-7-3-2-4-8-22)23-11-13-24(29)14-12-23/h2-14,25-26H,15-20H2,1H3/i29-4.
What are the key properties of 1-[1-[3-(4-iodophenyl)-3-phenylpropyl]piperidin-4-yl]-2-methylbenzimidazole?
1-[1-[3-(4-iodophenyl)-3-phenylpropyl]piperidin-4-yl]-2-methylbenzimidazole has a molecular weight of 531.47 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(4-iodophenyl)-3-phenylpropyl]piperidin-4-yl]-2-methylbenzimidazole is sourced from PubChem (CID 58282556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).