N-[(1R)-1-[3-(2-ethoxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide

C29H39N5O3 — CID 171086253

About N-[(1R)-1-[3-(2-ethoxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide

N-[(1R)-1-[3-(2-ethoxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide (PubChem CID 171086253) has the molecular formula C29H39N5O3 and a molecular weight of 505.66 g/mol. Its IUPAC name is N-[(1R)-1-[3-(2-ethoxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(2-ethoxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 171086253
• Molecular Formula: C29H39N5O3
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.31
• IUPAC Name: N-[(1R)-1-[3-(2-ethoxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
• SMILES: CCOCCOc1cc(-c2cnn(C)c2)cc([C@@H](C)NC(=O)c2cc(N3CCN(C)CC3)ccc2C)c1
• InChI: InChI=1S/C29H39N5O3/c1-6-36-13-14-37-27-16-23(15-24(17-27)25-19-30-33(5)20-25)22(3)31-29(35)28-18-26(8-7-21(28)2)34-11-9-32(4)10-12-34/h7-8,15-20,22H,6,9-14H2,1-5H3,(H,31,35)/t22-/m1/s1
• InChIKey: HWOFLKWTYFJONQ-JOCHJYFZSA-N
• XLogP: 4.05
• TPSA: 71.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(2-ethoxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of N-[(1R)-1-[3-(2-ethoxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide (CID 171086253) is N-[(1R)-1-[3-(2-ethoxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide.

What is the SMILES notation for N-[(1R)-1-[3-(2-ethoxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for N-[(1R)-1-[3-(2-ethoxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide is CCOCCOc1cc(-c2cnn(C)c2)cc([C@@H](C)NC(=O)c2cc(N3CCN(C)CC3)ccc2C)c1.

What is the InChIKey of N-[(1R)-1-[3-(2-ethoxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is HWOFLKWTYFJONQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H39N5O3/c1-6-36-13-14-37-27-16-23(15-24(17-27)25-19-30-33(5)20-25)22(3)31-29(35)28-18-26(8-7-21(28)2)34-11-9-32(4)10-12-34/h7-8,15-20,22H,6,9-14H2,1-5H3,(H,31,35)/t22-/m1/s1.

What are the key properties of N-[(1R)-1-[3-(2-ethoxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?

N-[(1R)-1-[3-(2-ethoxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 505.66 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(2-ethoxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 171086253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).