N-(1-benzylpiperidin-4-yl)-3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide

C26H38N6O — CID 95102969

About N-(1-benzylpiperidin-4-yl)-3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide

N-(1-benzylpiperidin-4-yl)-3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide (PubChem CID 95102969) has the molecular formula C26H38N6O and a molecular weight of 450.63 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-(1-benzylpiperidin-4-yl)-3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
• PubChem CID: 95102969
• Molecular Formula: C26H38N6O
• Molecular Weight: 450.63 g/mol
• Exact Mass: 450.31
• IUPAC Name: N-(1-benzylpiperidin-4-yl)-3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
• SMILES: CCNc1cc(N2CCC[C@@H](CCC(=O)NC3CCN(Cc4ccccc4)CC3)C2)ncn1
• InChI: InChI=1S/C26H38N6O/c1-2-27-24-17-25(29-20-28-24)32-14-6-9-22(19-32)10-11-26(33)30-23-12-15-31(16-13-23)18-21-7-4-3-5-8-21/h3-5,7-8,17,20,22-23H,2,6,9-16,18-19H2,1H3,(H,30,33)(H,27,28,29)/t22-/m0/s1
• InChIKey: OPLSJQBPMIPDSF-QFIPXVFZSA-N
• XLogP: 3.69
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.63
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?

The IUPAC name of N-(1-benzylpiperidin-4-yl)-3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide (CID 95102969) is N-(1-benzylpiperidin-4-yl)-3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide.

What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?

The canonical SMILES for N-(1-benzylpiperidin-4-yl)-3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide is CCNc1cc(N2CCC[C@@H](CCC(=O)NC3CCN(Cc4ccccc4)CC3)C2)ncn1.

What is the InChIKey of N-(1-benzylpiperidin-4-yl)-3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?

The InChIKey is OPLSJQBPMIPDSF-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H38N6O/c1-2-27-24-17-25(29-20-28-24)32-14-6-9-22(19-32)10-11-26(33)30-23-12-15-31(16-13-23)18-21-7-4-3-5-8-21/h3-5,7-8,17,20,22-23H,2,6,9-16,18-19H2,1H3,(H,30,33)(H,27,28,29)/t22-/m0/s1.

What are the key properties of N-(1-benzylpiperidin-4-yl)-3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?

N-(1-benzylpiperidin-4-yl)-3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide has a molecular weight of 450.63 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzylpiperidin-4-yl)-3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 95102969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).