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

C31H35IN2O3 — CID 12020164

IUPAC4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)butyl]benzamide
SMILESCCC[C@@H](NC(=O)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)c1ccc(I)cc1
InChIInChI=1S/C31H35IN2O3/c1-2-3-28(25-9-11-27(32)12-10-25)33-31(35)26-7-4-22(5-8-26)18-23-14-16-34(17-15-23)20-24-6-13-29-30(19-24)37-21-36-29/h4-13,19,23,28H,2-3,14-18,20-21H2,1H3,(H,33,35)/t28-/m1/s1
InChIKeyJTLLRYVMISHCKH-MUUNZHRXSA-N
MW610.54 g/mol
LogP6.75
Rot. Bonds9

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

4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)butyl]benzamide (PubChem CID 12020164) has the molecular formula C31H35IN2O3 and a molecular weight of 610.54 g/mol. Its IUPAC name is 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)butyl]benzamide.

Molecular Properties

Compound Name4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)butyl]benzamide
PubChem CID12020164
Molecular FormulaC31H35IN2O3
Molecular Weight610.54 g/mol
Exact Mass610.17
IUPAC Name4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)butyl]benzamide
SMILESCCC[C@@H](NC(=O)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)c1ccc(I)cc1
InChIInChI=1S/C31H35IN2O3/c1-2-3-28(25-9-11-27(32)12-10-25)33-31(35)26-7-4-22(5-8-26)18-23-14-16-34(17-15-23)20-24-6-13-29-30(19-24)37-21-36-29/h4-13,19,23,28H,2-3,14-18,20-21H2,1H3,(H,33,35)/t28-/m1/s1
InChIKeyJTLLRYVMISHCKH-MUUNZHRXSA-N
XLogP6.75
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.54
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide
CID 59916423
4-[[1-(1,3-benzoxazol-6-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide
CID 10121322
4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide
CID 45272985
4-[[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]methyl]-N-[1-(4-iodophenyl)propyl]benzamide
CID 22890494
N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine
CID 80550714
1-[4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 45272120
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-benzylpiperidin-1-yl)acetamide
CID 8904535
N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 92684898
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide
CID 42858745
N-[(1S)-1-(3,4-dimethylphenyl)propyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 94014059
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 8531495
4-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methyl]-2,6-dimethylpyridine
CID 135135436

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)butyl]benzamide?
The IUPAC name of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)butyl]benzamide (CID 12020164) is 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)butyl]benzamide.
What is the SMILES notation for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)butyl]benzamide?
The canonical SMILES for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)butyl]benzamide is CCC[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)butyl]benzamide?
The InChIKey is JTLLRYVMISHCKH-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H35IN2O3/c1-2-3-28(25-9-11-27(32)12-10-25)33-31(35)26-7-4-22(5-8-26)18-23-14-16-34(17-15-23)20-24-6-13-29-30(19-24)37-21-36-29/h4-13,19,23,28H,2-3,14-18,20-21H2,1H3,(H,33,35)/t28-/m1/s1.
What are the key properties of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)butyl]benzamide?
4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)butyl]benzamide has a molecular weight of 610.54 g/mol, XLogP of 6.75, 9 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)butyl]benzamide is sourced from PubChem (CID 12020164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).