4-[[(1-benzylpiperidin-4-yl)amino]methyl]-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]benzamide

C28H30ClN3O3 — CID 44535238

IUPAC4-[[(1-benzylpiperidin-4-yl)amino]methyl]-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]benzamide
SMILESO=C(NCc1cc2c(cc1Cl)OCO2)c1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H30ClN3O3/c29-25-15-27-26(34-19-35-27)14-23(25)17-31-28(33)22-8-6-20(7-9-22)16-30-24-10-12-32(13-11-24)18-21-4-2-1-3-5-21/h1-9,14-15,24,30H,10-13,16-19H2,(H,31,33)
InChIKeyOXBBJYMFYQTNQV-UHFFFAOYSA-N
MW492.02 g/mol
LogP4.75
Rot. Bonds8

About 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]benzamide

4-[[(1-benzylpiperidin-4-yl)amino]methyl]-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]benzamide (PubChem CID 44535238) has the molecular formula C28H30ClN3O3 and a molecular weight of 492.02 g/mol. Its IUPAC name is 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[[(1-benzylpiperidin-4-yl)amino]methyl]-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]benzamide
PubChem CID44535238
Molecular FormulaC28H30ClN3O3
Molecular Weight492.02 g/mol
Exact Mass491.20
IUPAC Name4-[[(1-benzylpiperidin-4-yl)amino]methyl]-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]benzamide
SMILESO=C(NCc1cc2c(cc1Cl)OCO2)c1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H30ClN3O3/c29-25-15-27-26(34-19-35-27)14-23(25)17-31-28(33)22-8-6-20(7-9-22)16-30-24-10-12-32(13-11-24)18-21-4-2-1-3-5-21/h1-9,14-15,24,30H,10-13,16-19H2,(H,31,33)
InChIKeyOXBBJYMFYQTNQV-UHFFFAOYSA-N
XLogP4.75
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.02
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 646891
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Frequently Asked Questions

What is the IUPAC name of 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]benzamide?
The IUPAC name of 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]benzamide (CID 44535238) is 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]benzamide.
What is the SMILES notation for 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]benzamide?
The canonical SMILES for 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]benzamide is O=C(NCc1cc2c(cc1Cl)OCO2)c1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]benzamide?
The InChIKey is OXBBJYMFYQTNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O3/c29-25-15-27-26(34-19-35-27)14-23(25)17-31-28(33)22-8-6-20(7-9-22)16-30-24-10-12-32(13-11-24)18-21-4-2-1-3-5-21/h1-9,14-15,24,30H,10-13,16-19H2,(H,31,33).
What are the key properties of 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]benzamide?
4-[[(1-benzylpiperidin-4-yl)amino]methyl]-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]benzamide has a molecular weight of 492.02 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]benzamide is sourced from PubChem (CID 44535238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).