ethyl N-[2-[2-[2-[[3-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate

C25H34F3N7O5 — CID 167210588

About ethyl N-[2-[2-[2-[[3-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate

ethyl N-[2-[2-[2-[[3-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 167210588) has the molecular formula C25H34F3N7O5 and a molecular weight of 569.59 g/mol. Its IUPAC name is ethyl N-[2-[2-[2-[[3-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[2-[2-[2-[[3-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 167210588
• Molecular Formula: C25H34F3N7O5
• Molecular Weight: 569.59 g/mol
• Exact Mass: 569.26
• IUPAC Name: ethyl N-[2-[2-[2-[[3-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CCOC(=O)NCCOCCOCCNC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(/C(N)=N/N(C)N)c1
• InChI: InChI=1S/C25H34F3N7O5/c1-3-40-24(37)32-11-13-39-15-14-38-12-10-31-23(36)17-4-9-21(20(16-17)22(29)34-35(2)30)33-19-7-5-18(6-8-19)25(26,27)28/h4-9,16,33H,3,10-15,30H2,1-2H3,(H2,29,34)(H,31,36)(H,32,37)
• InChIKey: JROZQNXLVRAMHS-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 165.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.59
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[2-[2-[[3-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of ethyl N-[2-[2-[2-[[3-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate (CID 167210588) is ethyl N-[2-[2-[2-[[3-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for ethyl N-[2-[2-[2-[[3-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for ethyl N-[2-[2-[2-[[3-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate is CCOC(=O)NCCOCCOCCNC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(/C(N)=N/N(C)N)c1.

What is the InChIKey of ethyl N-[2-[2-[2-[[3-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is JROZQNXLVRAMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F3N7O5/c1-3-40-24(37)32-11-13-39-15-14-38-12-10-31-23(36)17-4-9-21(20(16-17)22(29)34-35(2)30)33-19-7-5-18(6-8-19)25(26,27)28/h4-9,16,33H,3,10-15,30H2,1-2H3,(H2,29,34)(H,31,36)(H,32,37).

What are the key properties of ethyl N-[2-[2-[2-[[3-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate?

ethyl N-[2-[2-[2-[[3-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 569.59 g/mol, XLogP of 2.38, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[2-[2-[2-[[3-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 167210588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).