4-[1-[2-[(4-carbamimidoylphenyl)carbamoylamino]anilino]ethyl]-N-[4-(4-chlorophenoxy)phenyl]benzamide

C35H31ClN6O3 — CID 20635163

About 4-[1-[2-[(4-carbamimidoylphenyl)carbamoylamino]anilino]ethyl]-N-[4-(4-chlorophenoxy)phenyl]benzamide

4-[1-[2-[(4-carbamimidoylphenyl)carbamoylamino]anilino]ethyl]-N-[4-(4-chlorophenoxy)phenyl]benzamide (PubChem CID 20635163) has the molecular formula C35H31ClN6O3 and a molecular weight of 619.13 g/mol. Its IUPAC name is 4-[1-[2-[(4-carbamimidoylphenyl)carbamoylamino]anilino]ethyl]-N-[4-(4-chlorophenoxy)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[1-[2-[(4-carbamimidoylphenyl)carbamoylamino]anilino]ethyl]-N-[4-(4-chlorophenoxy)phenyl]benzamide
• PubChem CID: 20635163
• Molecular Formula: C35H31ClN6O3
• Molecular Weight: 619.13 g/mol
• Exact Mass: 618.21
• IUPAC Name: 4-[1-[2-[(4-carbamimidoylphenyl)carbamoylamino]anilino]ethyl]-N-[4-(4-chlorophenoxy)phenyl]benzamide
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)Nc2ccccc2NC(C)c2ccc(C(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C35H31ClN6O3/c1-22(39-31-4-2-3-5-32(31)42-35(44)41-28-14-10-24(11-15-28)33(37)38)23-6-8-25(9-7-23)34(43)40-27-16-20-30(21-17-27)45-29-18-12-26(36)13-19-29/h2-22,39H,1H3,(H3,37,38)(H,40,43)(H2,41,42,44)
• InChIKey: WHRZKODACGKOCJ-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 141.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	619.13
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[(4-carbamimidoylphenyl)carbamoylamino]anilino]ethyl]-N-[4-(4-chlorophenoxy)phenyl]benzamide?

The IUPAC name of 4-[1-[2-[(4-carbamimidoylphenyl)carbamoylamino]anilino]ethyl]-N-[4-(4-chlorophenoxy)phenyl]benzamide (CID 20635163) is 4-[1-[2-[(4-carbamimidoylphenyl)carbamoylamino]anilino]ethyl]-N-[4-(4-chlorophenoxy)phenyl]benzamide.

What is the SMILES notation for 4-[1-[2-[(4-carbamimidoylphenyl)carbamoylamino]anilino]ethyl]-N-[4-(4-chlorophenoxy)phenyl]benzamide?

The canonical SMILES for 4-[1-[2-[(4-carbamimidoylphenyl)carbamoylamino]anilino]ethyl]-N-[4-(4-chlorophenoxy)phenyl]benzamide is [H]/N=C(\N)c1ccc(NC(=O)Nc2ccccc2NC(C)c2ccc(C(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)cc2)cc1.

What is the InChIKey of 4-[1-[2-[(4-carbamimidoylphenyl)carbamoylamino]anilino]ethyl]-N-[4-(4-chlorophenoxy)phenyl]benzamide?

The InChIKey is WHRZKODACGKOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClN6O3/c1-22(39-31-4-2-3-5-32(31)42-35(44)41-28-14-10-24(11-15-28)33(37)38)23-6-8-25(9-7-23)34(43)40-27-16-20-30(21-17-27)45-29-18-12-26(36)13-19-29/h2-22,39H,1H3,(H3,37,38)(H,40,43)(H2,41,42,44).

What are the key properties of 4-[1-[2-[(4-carbamimidoylphenyl)carbamoylamino]anilino]ethyl]-N-[4-(4-chlorophenoxy)phenyl]benzamide?

4-[1-[2-[(4-carbamimidoylphenyl)carbamoylamino]anilino]ethyl]-N-[4-(4-chlorophenoxy)phenyl]benzamide has a molecular weight of 619.13 g/mol, XLogP of 8.49, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-[(4-carbamimidoylphenyl)carbamoylamino]anilino]ethyl]-N-[4-(4-chlorophenoxy)phenyl]benzamide is sourced from PubChem (CID 20635163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).