4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide

C30H33IN2O3 — CID 12020149

IUPAC4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide
SMILESCC[C@@H](NC(=O)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)c1ccc(I)cc1
InChIInChI=1S/C30H33IN2O3/c1-2-27(24-8-10-26(31)11-9-24)32-30(34)25-6-3-21(4-7-25)17-22-13-15-33(16-14-22)19-23-5-12-28-29(18-23)36-20-35-28/h3-12,18,22,27H,2,13-17,19-20H2,1H3,(H,32,34)/t27-/m1/s1
InChIKeyGWRAMEHAFVFMCA-HHHXNRCGSA-N
MW596.51 g/mol
LogP6.36
Rot. Bonds8

About 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide

4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide (PubChem CID 12020149) has the molecular formula C30H33IN2O3 and a molecular weight of 596.51 g/mol. Its IUPAC name is 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide.

Molecular Properties

Compound Name4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide
PubChem CID12020149
Molecular FormulaC30H33IN2O3
Molecular Weight596.51 g/mol
Exact Mass596.15
IUPAC Name4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide
SMILESCC[C@@H](NC(=O)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)c1ccc(I)cc1
InChIInChI=1S/C30H33IN2O3/c1-2-27(24-8-10-26(31)11-9-24)32-30(34)25-6-3-21(4-7-25)17-22-13-15-33(16-14-22)19-23-5-12-28-29(18-23)36-20-35-28/h3-12,18,22,27H,2,13-17,19-20H2,1H3,(H,32,34)/t27-/m1/s1
InChIKeyGWRAMEHAFVFMCA-HHHXNRCGSA-N
XLogP6.36
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.51
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide?
The IUPAC name of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide (CID 12020149) is 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide.
What is the SMILES notation for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide?
The canonical SMILES for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide is CC[C@@H](NC(=O)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)c1ccc(I)cc1.
What is the InChIKey of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide?
The InChIKey is GWRAMEHAFVFMCA-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H33IN2O3/c1-2-27(24-8-10-26(31)11-9-24)32-30(34)25-6-3-21(4-7-25)17-22-13-15-33(16-14-22)19-23-5-12-28-29(18-23)36-20-35-28/h3-12,18,22,27H,2,13-17,19-20H2,1H3,(H,32,34)/t27-/m1/s1.
What are the key properties of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide?
4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide has a molecular weight of 596.51 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide is sourced from PubChem (CID 12020149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).