4-[[N-cyclohexyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide

C32H37Cl2N5O — CID 11192466

IUPAC4-[[N-cyclohexyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
SMILESO=C(NCCc1ccc(Cl)cc1Cl)c1ccc(N/C(=N/C2CCCCC2)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C32H37Cl2N5O/c33-26-14-11-24(30(34)23-26)17-18-35-31(40)25-12-15-28(16-13-25)37-32(36-27-7-3-1-4-8-27)39-21-19-38(20-22-39)29-9-5-2-6-10-29/h2,5-6,9-16,23,27H,1,3-4,7-8,17-22H2,(H,35,40)(H,36,37)
InChIKeyXMUPUYAWRNUGJZ-UHFFFAOYSA-N
MW578.59 g/mol
LogP6.89
Rot. Bonds7

About 4-[[N-cyclohexyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide

4-[[N-cyclohexyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide (PubChem CID 11192466) has the molecular formula C32H37Cl2N5O and a molecular weight of 578.59 g/mol. Its IUPAC name is 4-[[N-cyclohexyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[[N-cyclohexyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
PubChem CID11192466
Molecular FormulaC32H37Cl2N5O
Molecular Weight578.59 g/mol
Exact Mass577.24
IUPAC Name4-[[N-cyclohexyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
SMILESO=C(NCCc1ccc(Cl)cc1Cl)c1ccc(N/C(=N/C2CCCCC2)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C32H37Cl2N5O/c33-26-14-11-24(30(34)23-26)17-18-35-31(40)25-12-15-28(16-13-25)37-32(36-27-7-3-1-4-8-27)39-21-19-38(20-22-39)29-9-5-2-6-10-29/h2,5-6,9-16,23,27H,1,3-4,7-8,17-22H2,(H,35,40)(H,36,37)
InChIKeyXMUPUYAWRNUGJZ-UHFFFAOYSA-N
XLogP6.89
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.59
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[N-cyclohexyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The IUPAC name of 4-[[N-cyclohexyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide (CID 11192466) is 4-[[N-cyclohexyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide.
What is the SMILES notation for 4-[[N-cyclohexyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The canonical SMILES for 4-[[N-cyclohexyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide is O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(N/C(=N/C2CCCCC2)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[N-cyclohexyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The InChIKey is XMUPUYAWRNUGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2N5O/c33-26-14-11-24(30(34)23-26)17-18-35-31(40)25-12-15-28(16-13-25)37-32(36-27-7-3-1-4-8-27)39-21-19-38(20-22-39)29-9-5-2-6-10-29/h2,5-6,9-16,23,27H,1,3-4,7-8,17-22H2,(H,35,40)(H,36,37).
What are the key properties of 4-[[N-cyclohexyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
4-[[N-cyclohexyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide has a molecular weight of 578.59 g/mol, XLogP of 6.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-cyclohexyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide is sourced from PubChem (CID 11192466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).