[1-[4-[1-(4-carbamimidoylanilino)-2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-2-ethoxyphenoxy]-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate

C30H30ClF3N6O7 — CID 68652272

About [1-[4-[1-(4-carbamimidoylanilino)-2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-2-ethoxyphenoxy]-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate

[1-[4-[1-(4-carbamimidoylanilino)-2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-2-ethoxyphenoxy]-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 68652272) has the molecular formula C30H30ClF3N6O7 and a molecular weight of 679.05 g/mol. Its IUPAC name is [1-[4-[1-(4-carbamimidoylanilino)-2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-2-ethoxyphenoxy]-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[4-[1-(4-carbamimidoylanilino)-2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-2-ethoxyphenoxy]-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate
• PubChem CID: 68652272
• Molecular Formula: C30H30ClF3N6O7
• Molecular Weight: 679.05 g/mol
• Exact Mass: 678.18
• IUPAC Name: [1-[4-[1-(4-carbamimidoylanilino)-2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-2-ethoxyphenoxy]-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate
• SMILES: [H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2ccccc2Cl)c2ccc(OC(OC(=O)C(F)(F)F)C(=O)N(C)C)c(OCC)c2)cc1
• InChI: InChI=1S/C30H30ClF3N6O7/c1-4-45-22-15-17(11-14-21(22)46-28(27(43)40(2)3)47-29(44)30(32,33)34)23(37-18-12-9-16(10-13-18)24(35)36)26(42)39-38-25(41)19-7-5-6-8-20(19)31/h5-15,23,28,37H,4H2,1-3H3,(H3,35,36)(H,38,41)(H,39,42)
• InChIKey: VJTXCMCNXIIVDO-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 185.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.05
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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 [1-[4-[1-(4-carbamimidoylanilino)-2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-2-ethoxyphenoxy]-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[4-[1-(4-carbamimidoylanilino)-2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-2-ethoxyphenoxy]-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate (CID 68652272) is [1-[4-[1-(4-carbamimidoylanilino)-2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-2-ethoxyphenoxy]-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[4-[1-(4-carbamimidoylanilino)-2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-2-ethoxyphenoxy]-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[4-[1-(4-carbamimidoylanilino)-2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-2-ethoxyphenoxy]-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate is [H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2ccccc2Cl)c2ccc(OC(OC(=O)C(F)(F)F)C(=O)N(C)C)c(OCC)c2)cc1.

What is the InChIKey of [1-[4-[1-(4-carbamimidoylanilino)-2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-2-ethoxyphenoxy]-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate?

The InChIKey is VJTXCMCNXIIVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF3N6O7/c1-4-45-22-15-17(11-14-21(22)46-28(27(43)40(2)3)47-29(44)30(32,33)34)23(37-18-12-9-16(10-13-18)24(35)36)26(42)39-38-25(41)19-7-5-6-8-20(19)31/h5-15,23,28,37H,4H2,1-3H3,(H3,35,36)(H,38,41)(H,39,42).

What are the key properties of [1-[4-[1-(4-carbamimidoylanilino)-2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-2-ethoxyphenoxy]-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate?

[1-[4-[1-(4-carbamimidoylanilino)-2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-2-ethoxyphenoxy]-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 679.05 g/mol, XLogP of 3.54, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[1-(4-carbamimidoylanilino)-2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-2-ethoxyphenoxy]-2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68652272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).