2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

C30H45ClN4O3 — CID 110082075

About 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 110082075) has the molecular formula C30H45ClN4O3 and a molecular weight of 545.17 g/mol. Its IUPAC name is 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
• PubChem CID: 110082075
• Molecular Formula: C30H45ClN4O3
• Molecular Weight: 545.17 g/mol
• Exact Mass: 544.32
• IUPAC Name: 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
• SMILES: COCCn1c(C)cc(CN2CCCC(COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)c1C
• InChI: InChI=1S/C30H45ClN4O3/c1-23-17-27(7-8-28(23)31)38-22-30(19-29(36)34-13-11-32(4)12-14-34)9-6-10-33(21-30)20-26-18-24(2)35(25(26)3)15-16-37-5/h7-8,17-18H,6,9-16,19-22H2,1-5H3
• InChIKey: NMFMHCVXNVOBBO-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 50.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.17
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?

The IUPAC name of 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 110082075) is 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.

What is the SMILES notation for 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?

The canonical SMILES for 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is COCCn1c(C)cc(CN2CCCC(COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)c1C.

What is the InChIKey of 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?

The InChIKey is NMFMHCVXNVOBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45ClN4O3/c1-23-17-27(7-8-28(23)31)38-22-30(19-29(36)34-13-11-32(4)12-14-34)9-6-10-33(21-30)20-26-18-24(2)35(25(26)3)15-16-37-5/h7-8,17-18H,6,9-16,19-22H2,1-5H3.

What are the key properties of 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?

2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 545.17 g/mol, XLogP of 4.54, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110082075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).