N-[1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide

C40H56N4O3 — CID 54176837

About N-[1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide

N-[1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide (PubChem CID 54176837) has the molecular formula C40H56N4O3 and a molecular weight of 640.91 g/mol. Its IUPAC name is N-[1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide.

Molecular Properties

• Compound Name: N-[1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide
• PubChem CID: 54176837
• Molecular Formula: C40H56N4O3
• Molecular Weight: 640.91 g/mol
• Exact Mass: 640.44
• IUPAC Name: N-[1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide
• SMILES: CC(C)CCN(C)C(CC(C)C)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NC1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C40H56N4O3/c1-30(2)20-23-43(5)38(26-31(3)4)40(46)42-37(27-32-16-18-36(19-17-32)47-29-34-14-10-7-11-15-34)39(45)41-35-21-24-44(25-22-35)28-33-12-8-6-9-13-33/h6-19,30-31,35,37-38H,20-29H2,1-5H3,(H,41,45)(H,42,46)
• InChIKey: OYZKEUGCOIDWKC-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.91
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide?

The IUPAC name of N-[1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide (CID 54176837) is N-[1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide.

What is the SMILES notation for N-[1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide?

The canonical SMILES for N-[1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide is CC(C)CCN(C)C(CC(C)C)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NC1CCN(Cc2ccccc2)CC1.

What is the InChIKey of N-[1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide?

The InChIKey is OYZKEUGCOIDWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N4O3/c1-30(2)20-23-43(5)38(26-31(3)4)40(46)42-37(27-32-16-18-36(19-17-32)47-29-34-14-10-7-11-15-34)39(45)41-35-21-24-44(25-22-35)28-33-12-8-6-9-13-33/h6-19,30-31,35,37-38H,20-29H2,1-5H3,(H,41,45)(H,42,46).

What are the key properties of N-[1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide?

N-[1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide has a molecular weight of 640.91 g/mol, XLogP of 6.47, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide is sourced from PubChem (CID 54176837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).