N-[(1R)-1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-methoxyphenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide

C30H47N3O4Si — CID 171086056

About N-[(1R)-1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-methoxyphenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide

N-[(1R)-1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-methoxyphenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide (PubChem CID 171086056) has the molecular formula C30H47N3O4Si and a molecular weight of 541.81 g/mol. Its IUPAC name is N-[(1R)-1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-methoxyphenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-methoxyphenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 171086056
• Molecular Formula: C30H47N3O4Si
• Molecular Weight: 541.81 g/mol
• Exact Mass: 541.33
• IUPAC Name: N-[(1R)-1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-methoxyphenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
• SMILES: COc1cc([C@@H](C)NC(=O)c2cc(N3CCN(C)CC3)ccc2C)ccc1OCCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C30H47N3O4Si/c1-22-10-12-25(33-16-14-32(6)15-17-33)21-26(22)29(34)31-23(2)24-11-13-27(28(20-24)35-7)36-18-19-37-38(8,9)30(3,4)5/h10-13,20-21,23H,14-19H2,1-9H3,(H,31,34)/t23-/m1/s1
• InChIKey: QPPQCHJIVSQDLR-HSZRJFAPSA-N
• XLogP: 5.65
• TPSA: 63.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.81
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-methoxyphenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of N-[(1R)-1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-methoxyphenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide (CID 171086056) is N-[(1R)-1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-methoxyphenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide.

What is the SMILES notation for N-[(1R)-1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-methoxyphenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for N-[(1R)-1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-methoxyphenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide is COc1cc([C@@H](C)NC(=O)c2cc(N3CCN(C)CC3)ccc2C)ccc1OCCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of N-[(1R)-1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-methoxyphenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is QPPQCHJIVSQDLR-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H47N3O4Si/c1-22-10-12-25(33-16-14-32(6)15-17-33)21-26(22)29(34)31-23(2)24-11-13-27(28(20-24)35-7)36-18-19-37-38(8,9)30(3,4)5/h10-13,20-21,23H,14-19H2,1-9H3,(H,31,34)/t23-/m1/s1.

What are the key properties of N-[(1R)-1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-methoxyphenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?

N-[(1R)-1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-methoxyphenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 541.81 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-methoxyphenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 171086056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).