4-[(1-benzylpiperidin-4-yl)-methylamino]-N-[4-[2-ethoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide

C40H49N5O4 — CID 68969828

About 4-[(1-benzylpiperidin-4-yl)-methylamino]-N-[4-[2-ethoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide

4-[(1-benzylpiperidin-4-yl)-methylamino]-N-[4-[2-ethoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide (PubChem CID 68969828) has the molecular formula C40H49N5O4 and a molecular weight of 663.86 g/mol. Its IUPAC name is 4-[(1-benzylpiperidin-4-yl)-methylamino]-N-[4-[2-ethoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[(1-benzylpiperidin-4-yl)-methylamino]-N-[4-[2-ethoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide
• PubChem CID: 68969828
• Molecular Formula: C40H49N5O4
• Molecular Weight: 663.86 g/mol
• Exact Mass: 663.38
• IUPAC Name: 4-[(1-benzylpiperidin-4-yl)-methylamino]-N-[4-[2-ethoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide
• SMILES: CCOc1cc(NC(=O)NC(CC)CC)ccc1Oc1ccc(NC(=O)c2ccc(N(C)C3CCN(Cc4ccccc4)CC3)cc2)cc1
• InChI: InChI=1S/C40H49N5O4/c1-5-31(6-2)42-40(47)43-33-17-22-37(38(27-33)48-7-3)49-36-20-15-32(16-21-36)41-39(46)30-13-18-34(19-14-30)44(4)35-23-25-45(26-24-35)28-29-11-9-8-10-12-29/h8-22,27,31,35H,5-7,23-26,28H2,1-4H3,(H,41,46)(H2,42,43,47)
• InChIKey: UOZHOXNBJUWQER-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.86
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzylpiperidin-4-yl)-methylamino]-N-[4-[2-ethoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide?

The IUPAC name of 4-[(1-benzylpiperidin-4-yl)-methylamino]-N-[4-[2-ethoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide (CID 68969828) is 4-[(1-benzylpiperidin-4-yl)-methylamino]-N-[4-[2-ethoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide.

What is the SMILES notation for 4-[(1-benzylpiperidin-4-yl)-methylamino]-N-[4-[2-ethoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide?

The canonical SMILES for 4-[(1-benzylpiperidin-4-yl)-methylamino]-N-[4-[2-ethoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide is CCOc1cc(NC(=O)NC(CC)CC)ccc1Oc1ccc(NC(=O)c2ccc(N(C)C3CCN(Cc4ccccc4)CC3)cc2)cc1.

What is the InChIKey of 4-[(1-benzylpiperidin-4-yl)-methylamino]-N-[4-[2-ethoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide?

The InChIKey is UOZHOXNBJUWQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N5O4/c1-5-31(6-2)42-40(47)43-33-17-22-37(38(27-33)48-7-3)49-36-20-15-32(16-21-36)41-39(46)30-13-18-34(19-14-30)44(4)35-23-25-45(26-24-35)28-29-11-9-8-10-12-29/h8-22,27,31,35H,5-7,23-26,28H2,1-4H3,(H,41,46)(H2,42,43,47).

What are the key properties of 4-[(1-benzylpiperidin-4-yl)-methylamino]-N-[4-[2-ethoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide?

4-[(1-benzylpiperidin-4-yl)-methylamino]-N-[4-[2-ethoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide has a molecular weight of 663.86 g/mol, XLogP of 8.54, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-benzylpiperidin-4-yl)-methylamino]-N-[4-[2-ethoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide is sourced from PubChem (CID 68969828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).