N-[2-(2-aminoethoxy)ethyl]-N-[2-[4-[2-fluoro-5-[2-imino-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]formamide

C27H34FN5O4 — CID 176579700

About N-[2-(2-aminoethoxy)ethyl]-N-[2-[4-[2-fluoro-5-[2-imino-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]formamide

N-[2-(2-aminoethoxy)ethyl]-N-[2-[4-[2-fluoro-5-[2-imino-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]formamide (PubChem CID 176579700) has the molecular formula C27H34FN5O4 and a molecular weight of 511.60 g/mol. Its IUPAC name is N-[2-(2-aminoethoxy)ethyl]-N-[2-[4-[2-fluoro-5-[2-imino-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]formamide.

Molecular Properties

• Compound Name: N-[2-(2-aminoethoxy)ethyl]-N-[2-[4-[2-fluoro-5-[2-imino-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]formamide
• PubChem CID: 176579700
• Molecular Formula: C27H34FN5O4
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.26
• IUPAC Name: N-[2-(2-aminoethoxy)ethyl]-N-[2-[4-[2-fluoro-5-[2-imino-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]formamide
• SMILES: [H]/N=C(/Cc1ccc(F)c(C(=O)N2CCN(C(=O)CN(C=O)CCOCCN)CC2)c1)c1ccccc1C
• InChI: InChI=1S/C27H34FN5O4/c1-20-4-2-3-5-22(20)25(30)17-21-6-7-24(28)23(16-21)27(36)33-11-9-32(10-12-33)26(35)18-31(19-34)13-15-37-14-8-29/h2-7,16,19,30H,8-15,17-18,29H2,1H3/b30-25-
• InChIKey: CYZIOXMFEXZSEI-JVCXMKTPSA-N
• XLogP: 1.46
• TPSA: 120.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethoxy)ethyl]-N-[2-[4-[2-fluoro-5-[2-imino-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]formamide?

The IUPAC name of N-[2-(2-aminoethoxy)ethyl]-N-[2-[4-[2-fluoro-5-[2-imino-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]formamide (CID 176579700) is N-[2-(2-aminoethoxy)ethyl]-N-[2-[4-[2-fluoro-5-[2-imino-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]formamide.

What is the SMILES notation for N-[2-(2-aminoethoxy)ethyl]-N-[2-[4-[2-fluoro-5-[2-imino-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]formamide?

The canonical SMILES for N-[2-(2-aminoethoxy)ethyl]-N-[2-[4-[2-fluoro-5-[2-imino-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]formamide is [H]/N=C(/Cc1ccc(F)c(C(=O)N2CCN(C(=O)CN(C=O)CCOCCN)CC2)c1)c1ccccc1C.

What is the InChIKey of N-[2-(2-aminoethoxy)ethyl]-N-[2-[4-[2-fluoro-5-[2-imino-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]formamide?

The InChIKey is CYZIOXMFEXZSEI-JVCXMKTPSA-N. The full InChI is InChI=1S/C27H34FN5O4/c1-20-4-2-3-5-22(20)25(30)17-21-6-7-24(28)23(16-21)27(36)33-11-9-32(10-12-33)26(35)18-31(19-34)13-15-37-14-8-29/h2-7,16,19,30H,8-15,17-18,29H2,1H3/b30-25-.

What are the key properties of N-[2-(2-aminoethoxy)ethyl]-N-[2-[4-[2-fluoro-5-[2-imino-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]formamide?

N-[2-(2-aminoethoxy)ethyl]-N-[2-[4-[2-fluoro-5-[2-imino-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]formamide has a molecular weight of 511.60 g/mol, XLogP of 1.46, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-aminoethoxy)ethyl]-N-[2-[4-[2-fluoro-5-[2-imino-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]formamide is sourced from PubChem (CID 176579700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).