[2-(benzylamino)-1-(4-carbamimidoylanilino)-1-[4-[(3,5-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-oxoethyl] acetate

C32H30Cl2N4O5 — CID 57047196

About [2-(benzylamino)-1-(4-carbamimidoylanilino)-1-[4-[(3,5-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-oxoethyl] acetate

[2-(benzylamino)-1-(4-carbamimidoylanilino)-1-[4-[(3,5-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-oxoethyl] acetate (PubChem CID 57047196) has the molecular formula C32H30Cl2N4O5 and a molecular weight of 621.52 g/mol. Its IUPAC name is [2-(benzylamino)-1-(4-carbamimidoylanilino)-1-[4-[(3,5-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: [2-(benzylamino)-1-(4-carbamimidoylanilino)-1-[4-[(3,5-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-oxoethyl] acetate
• PubChem CID: 57047196
• Molecular Formula: C32H30Cl2N4O5
• Molecular Weight: 621.52 g/mol
• Exact Mass: 620.16
• IUPAC Name: [2-(benzylamino)-1-(4-carbamimidoylanilino)-1-[4-[(3,5-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-oxoethyl] acetate
• SMILES: [H]/N=C(\N)c1ccc(NC(OC(C)=O)(C(=O)NCc2ccccc2)c2ccc(OCc3cc(Cl)cc(Cl)c3)c(OC)c2)cc1
• InChI: InChI=1S/C32H30Cl2N4O5/c1-20(39)43-32(31(40)37-18-21-6-4-3-5-7-21,38-27-11-8-23(9-12-27)30(35)36)24-10-13-28(29(16-24)41-2)42-19-22-14-25(33)17-26(34)15-22/h3-17,38H,18-19H2,1-2H3,(H3,35,36)(H,37,40)
• InChIKey: UNWMUNYBCWPLID-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 135.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.52
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-1-(4-carbamimidoylanilino)-1-[4-[(3,5-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-oxoethyl] acetate?

The IUPAC name of [2-(benzylamino)-1-(4-carbamimidoylanilino)-1-[4-[(3,5-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-oxoethyl] acetate (CID 57047196) is [2-(benzylamino)-1-(4-carbamimidoylanilino)-1-[4-[(3,5-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-oxoethyl] acetate.

What is the SMILES notation for [2-(benzylamino)-1-(4-carbamimidoylanilino)-1-[4-[(3,5-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-oxoethyl] acetate?

The canonical SMILES for [2-(benzylamino)-1-(4-carbamimidoylanilino)-1-[4-[(3,5-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-oxoethyl] acetate is [H]/N=C(\N)c1ccc(NC(OC(C)=O)(C(=O)NCc2ccccc2)c2ccc(OCc3cc(Cl)cc(Cl)c3)c(OC)c2)cc1.

What is the InChIKey of [2-(benzylamino)-1-(4-carbamimidoylanilino)-1-[4-[(3,5-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-oxoethyl] acetate?

The InChIKey is UNWMUNYBCWPLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl2N4O5/c1-20(39)43-32(31(40)37-18-21-6-4-3-5-7-21,38-27-11-8-23(9-12-27)30(35)36)24-10-13-28(29(16-24)41-2)42-19-22-14-25(33)17-26(34)15-22/h3-17,38H,18-19H2,1-2H3,(H3,35,36)(H,37,40).

What are the key properties of [2-(benzylamino)-1-(4-carbamimidoylanilino)-1-[4-[(3,5-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-oxoethyl] acetate?

[2-(benzylamino)-1-(4-carbamimidoylanilino)-1-[4-[(3,5-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-oxoethyl] acetate has a molecular weight of 621.52 g/mol, XLogP of 6.01, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(benzylamino)-1-(4-carbamimidoylanilino)-1-[4-[(3,5-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-oxoethyl] acetate is sourced from PubChem (CID 57047196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).