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

C31H35IN2O3 — CID 59916423

IUPAC4-[[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide
SMILESCC[C@@H](NC(=O)c1ccc(CC2CCN(C(C)c3ccc4c(c3)OCO4)CC2)cc1)c1ccc(I)cc1
InChIInChI=1S/C31H35IN2O3/c1-3-28(24-8-11-27(32)12-9-24)33-31(35)25-6-4-22(5-7-25)18-23-14-16-34(17-15-23)21(2)26-10-13-29-30(19-26)37-20-36-29/h4-13,19,21,23,28H,3,14-18,20H2,1-2H3,(H,33,35)/t21?,28-/m1/s1
InChIKeyMVQCBNGMAMEONX-ZSTWXAJCSA-N
MW610.54 g/mol
LogP6.92
Rot. Bonds8

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

4-[[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide (PubChem CID 59916423) has the molecular formula C31H35IN2O3 and a molecular weight of 610.54 g/mol. Its IUPAC name is 4-[[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide.

Molecular Properties

Compound Name4-[[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide
PubChem CID59916423
Molecular FormulaC31H35IN2O3
Molecular Weight610.54 g/mol
Exact Mass610.17
IUPAC Name4-[[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide
SMILESCC[C@@H](NC(=O)c1ccc(CC2CCN(C(C)c3ccc4c(c3)OCO4)CC2)cc1)c1ccc(I)cc1
InChIInChI=1S/C31H35IN2O3/c1-3-28(24-8-11-27(32)12-9-24)33-31(35)25-6-4-22(5-7-25)18-23-14-16-34(17-15-23)21(2)26-10-13-29-30(19-26)37-20-36-29/h4-13,19,21,23,28H,3,14-18,20H2,1-2H3,(H,33,35)/t21?,28-/m1/s1
InChIKeyMVQCBNGMAMEONX-ZSTWXAJCSA-N
XLogP6.92
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.54
LogP ≤ 56.92
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-(4-bromophenyl)ethyl]piperidin-4-yl]methyl]-N-[1-(4-iodophenyl)propyl]benzamide
CID 22890494
4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)butyl]benzamide
CID 12020164
4-[[1-(1,3-benzoxazol-6-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide
CID 10121322
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-benzylpiperidin-1-yl)acetamide
CID 8904535
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzamide
CID 27839938
[1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-3-yl]methanamine
CID 55029462
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 93070562
4-acetamido-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]benzamide
CID 60538347
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-(dimethylsulfamoyl)benzamide
CID 55907467
methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylbenzoyl)amino]propanoate
CID 40565105
N-[2-(butan-2-ylamino)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46151850
4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide
CID 45272985

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide?
The IUPAC name of 4-[[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide (CID 59916423) is 4-[[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide.
What is the SMILES notation for 4-[[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide?
The canonical SMILES for 4-[[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide is CC[C@@H](NC(=O)c1ccc(CC2CCN(C(C)c3ccc4c(c3)OCO4)CC2)cc1)c1ccc(I)cc1.
What is the InChIKey of 4-[[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide?
The InChIKey is MVQCBNGMAMEONX-ZSTWXAJCSA-N. The full InChI is InChI=1S/C31H35IN2O3/c1-3-28(24-8-11-27(32)12-9-24)33-31(35)25-6-4-22(5-7-25)18-23-14-16-34(17-15-23)21(2)26-10-13-29-30(19-26)37-20-36-29/h4-13,19,21,23,28H,3,14-18,20H2,1-2H3,(H,33,35)/t21?,28-/m1/s1.
What are the key properties of 4-[[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide?
4-[[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide has a molecular weight of 610.54 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)propyl]benzamide is sourced from PubChem (CID 59916423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).