N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide

C31H38Cl2N6O3 — CID 146241215

About N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide

N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide (PubChem CID 146241215) has the molecular formula C31H38Cl2N6O3 and a molecular weight of 613.59 g/mol. Its IUPAC name is N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
• PubChem CID: 146241215
• Molecular Formula: C31H38Cl2N6O3
• Molecular Weight: 613.59 g/mol
• Exact Mass: 612.24
• IUPAC Name: N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
• SMILES: CC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCN(CCO)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C31H38Cl2N6O3/c1-22(41)34-19-23-4-6-38(7-5-23)21-24-14-29(25-16-26(32)18-27(33)17-25)36-31(15-24)42-28-2-3-30(35-20-28)39-10-8-37(9-11-39)12-13-40/h2-3,14-18,20,23,40H,4-13,19,21H2,1H3,(H,34,41)
• InChIKey: UCVBYLQLXFJUNC-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.59
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?

The IUPAC name of N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide (CID 146241215) is N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide.

What is the SMILES notation for N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?

The canonical SMILES for N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide is CC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCN(CCO)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

What is the InChIKey of N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?

The InChIKey is UCVBYLQLXFJUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38Cl2N6O3/c1-22(41)34-19-23-4-6-38(7-5-23)21-24-14-29(25-16-26(32)18-27(33)17-25)36-31(15-24)42-28-2-3-30(35-20-28)39-10-8-37(9-11-39)12-13-40/h2-3,14-18,20,23,40H,4-13,19,21H2,1H3,(H,34,41).

What are the key properties of N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?

N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide has a molecular weight of 613.59 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 146241215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).