3-(1-benzylpiperidin-4-yl)oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide

C31H36IN3O2 — CID 69045875

IUPAC3-(1-benzylpiperidin-4-yl)oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(C(I)c2ccccc2)CC1)c1cccc(OC2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C31H36IN3O2/c32-30(25-10-5-2-6-11-25)35-20-14-27(15-21-35)33-31(36)26-12-7-13-29(22-26)37-28-16-18-34(19-17-28)23-24-8-3-1-4-9-24/h1-13,22,27-28,30H,14-21,23H2,(H,33,36)
InChIKeyKGIHHEZGEMUUCT-UHFFFAOYSA-N
MW609.55 g/mol
LogP6.06
Rot. Bonds8

About 3-(1-benzylpiperidin-4-yl)oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide

3-(1-benzylpiperidin-4-yl)oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide (PubChem CID 69045875) has the molecular formula C31H36IN3O2 and a molecular weight of 609.55 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-4-yl)oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name3-(1-benzylpiperidin-4-yl)oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide
PubChem CID69045875
Molecular FormulaC31H36IN3O2
Molecular Weight609.55 g/mol
Exact Mass609.19
IUPAC Name3-(1-benzylpiperidin-4-yl)oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(C(I)c2ccccc2)CC1)c1cccc(OC2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C31H36IN3O2/c32-30(25-10-5-2-6-11-25)35-20-14-27(15-21-35)33-31(36)26-12-7-13-29(22-26)37-28-16-18-34(19-17-28)23-24-8-3-1-4-9-24/h1-13,22,27-28,30H,14-21,23H2,(H,33,36)
InChIKeyKGIHHEZGEMUUCT-UHFFFAOYSA-N
XLogP6.06
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.55
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-4-yl)oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide?
The IUPAC name of 3-(1-benzylpiperidin-4-yl)oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide (CID 69045875) is 3-(1-benzylpiperidin-4-yl)oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 3-(1-benzylpiperidin-4-yl)oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide?
The canonical SMILES for 3-(1-benzylpiperidin-4-yl)oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide is O=C(NC1CCN(C(I)c2ccccc2)CC1)c1cccc(OC2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 3-(1-benzylpiperidin-4-yl)oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide?
The InChIKey is KGIHHEZGEMUUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36IN3O2/c32-30(25-10-5-2-6-11-25)35-20-14-27(15-21-35)33-31(36)26-12-7-13-29(22-26)37-28-16-18-34(19-17-28)23-24-8-3-1-4-9-24/h1-13,22,27-28,30H,14-21,23H2,(H,33,36).
What are the key properties of 3-(1-benzylpiperidin-4-yl)oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide?
3-(1-benzylpiperidin-4-yl)oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide has a molecular weight of 609.55 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpiperidin-4-yl)oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 69045875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).