4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide

C29H32N2O3 — CID 45272985

IUPAC4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide
SMILESCc1ccccc1CNC(=O)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C29H32N2O3/c1-21-4-2-3-5-26(21)18-30-29(32)25-9-6-22(7-10-25)16-23-12-14-31(15-13-23)19-24-8-11-27-28(17-24)34-20-33-27/h2-11,17,23H,12-16,18-20H2,1H3,(H,30,32)
InChIKeyIYDOWMFSECKFHS-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.11
Rot. Bonds7

About 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide

4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide (PubChem CID 45272985) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide
PubChem CID45272985
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide
SMILESCc1ccccc1CNC(=O)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C29H32N2O3/c1-21-4-2-3-5-26(21)18-30-29(32)25-9-6-22(7-10-25)16-23-12-14-31(15-13-23)19-24-8-11-27-28(17-24)34-20-33-27/h2-11,17,23H,12-16,18-20H2,1H3,(H,30,32)
InChIKeyIYDOWMFSECKFHS-UHFFFAOYSA-N
XLogP5.11
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-benzylpiperidin-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 46043518
4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(1R)-1-(4-iodophenyl)butyl]benzamide
CID 12020164
N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 92684898
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-benzyl-3-[(4-benzylpiperidin-1-yl)methyl]benzamide
CID 42850884
3-[(4-benzylpiperidin-1-yl)methyl]-N-[(2-fluorophenyl)methyl]benzamide
CID 42850898
N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine
CID 80550714
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(2-methylphenyl)butan-1-one
CID 110413622
4-[(4-benzylpiperidin-1-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42850871
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1-benzylpiperidin-4-yl)methyl]-1-methylurea
CID 47873977
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
N-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 47093414

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide?
The IUPAC name of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide (CID 45272985) is 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide.
What is the SMILES notation for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide?
The canonical SMILES for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide is Cc1ccccc1CNC(=O)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide?
The InChIKey is IYDOWMFSECKFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-21-4-2-3-5-26(21)18-30-29(32)25-9-6-22(7-10-25)16-23-12-14-31(15-13-23)19-24-8-11-27-28(17-24)34-20-33-27/h2-11,17,23H,12-16,18-20H2,1H3,(H,30,32).
What are the key properties of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide?
4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide has a molecular weight of 456.59 g/mol, XLogP of 5.11, 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-[(2-methylphenyl)methyl]benzamide is sourced from PubChem (CID 45272985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).