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

C29H31ClN2O3 — CID 12020161

IUPAC4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-chlorophenyl)ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C29H31ClN2O3/c1-20(24-7-9-26(30)10-8-24)31-29(33)25-5-2-21(3-6-25)16-22-12-14-32(15-13-22)18-23-4-11-27-28(17-23)35-19-34-27/h2-11,17,20,22H,12-16,18-19H2,1H3,(H,31,33)/t20-/m1/s1
InChIKeyJPFPCRQLYBJTOX-HXUWFJFHSA-N
MW491.03 g/mol
LogP6.01
Rot. Bonds7

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

4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-chlorophenyl)ethyl]benzamide (PubChem CID 12020161) has the molecular formula C29H31ClN2O3 and a molecular weight of 491.03 g/mol. Its IUPAC name is 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-chlorophenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-chlorophenyl)ethyl]benzamide
PubChem CID12020161
Molecular FormulaC29H31ClN2O3
Molecular Weight491.03 g/mol
Exact Mass490.20
IUPAC Name4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-chlorophenyl)ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C29H31ClN2O3/c1-20(24-7-9-26(30)10-8-24)31-29(33)25-5-2-21(3-6-25)16-22-12-14-32(15-13-22)18-23-4-11-27-28(17-23)35-19-34-27/h2-11,17,20,22H,12-16,18-19H2,1H3,(H,31,33)/t20-/m1/s1
InChIKeyJPFPCRQLYBJTOX-HXUWFJFHSA-N
XLogP6.01
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.03
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-chlorophenyl)ethyl]benzamide?
The IUPAC name of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-chlorophenyl)ethyl]benzamide (CID 12020161) is 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-chlorophenyl)ethyl]benzamide.
What is the SMILES notation for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-chlorophenyl)ethyl]benzamide?
The canonical SMILES for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-chlorophenyl)ethyl]benzamide is C[C@@H](NC(=O)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-chlorophenyl)ethyl]benzamide?
The InChIKey is JPFPCRQLYBJTOX-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H31ClN2O3/c1-20(24-7-9-26(30)10-8-24)31-29(33)25-5-2-21(3-6-25)16-22-12-14-32(15-13-22)18-23-4-11-27-28(17-23)35-19-34-27/h2-11,17,20,22H,12-16,18-19H2,1H3,(H,31,33)/t20-/m1/s1.
What are the key properties of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-chlorophenyl)ethyl]benzamide?
4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-chlorophenyl)ethyl]benzamide has a molecular weight of 491.03 g/mol, XLogP of 6.01, 7 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-chlorophenyl)ethyl]benzamide is sourced from PubChem (CID 12020161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).