4-[(N-cyclohexyl-C-piperazin-1-ylcarbonimidoyl)amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide

C26H33Cl2N5O — CID 11341045

IUPAC4-[(N-cyclohexyl-C-piperazin-1-ylcarbonimidoyl)amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
SMILESO=C(NCCc1ccc(Cl)cc1Cl)c1ccc(N/C(=N/C2CCCCC2)N2CCNCC2)cc1
InChIInChI=1S/C26H33Cl2N5O/c27-21-9-6-19(24(28)18-21)12-13-30-25(34)20-7-10-23(11-8-20)32-26(33-16-14-29-15-17-33)31-22-4-2-1-3-5-22/h6-11,18,22,29H,1-5,12-17H2,(H,30,34)(H,31,32)
InChIKeyYEXGHTGVNJDCFJ-UHFFFAOYSA-N
MW502.49 g/mol
LogP4.97
Rot. Bonds6

About 4-[(N-cyclohexyl-C-piperazin-1-ylcarbonimidoyl)amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide

4-[(N-cyclohexyl-C-piperazin-1-ylcarbonimidoyl)amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide (PubChem CID 11341045) has the molecular formula C26H33Cl2N5O and a molecular weight of 502.49 g/mol. Its IUPAC name is 4-[(N-cyclohexyl-C-piperazin-1-ylcarbonimidoyl)amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(N-cyclohexyl-C-piperazin-1-ylcarbonimidoyl)amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
PubChem CID11341045
Molecular FormulaC26H33Cl2N5O
Molecular Weight502.49 g/mol
Exact Mass501.21
IUPAC Name4-[(N-cyclohexyl-C-piperazin-1-ylcarbonimidoyl)amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
SMILESO=C(NCCc1ccc(Cl)cc1Cl)c1ccc(N/C(=N/C2CCCCC2)N2CCNCC2)cc1
InChIInChI=1S/C26H33Cl2N5O/c27-21-9-6-19(24(28)18-21)12-13-30-25(34)20-7-10-23(11-8-20)32-26(33-16-14-29-15-17-33)31-22-4-2-1-3-5-22/h6-11,18,22,29H,1-5,12-17H2,(H,30,34)(H,31,32)
InChIKeyYEXGHTGVNJDCFJ-UHFFFAOYSA-N
XLogP4.97
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 54.97
H-Bond Donors ≤ 53
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-piperazin-1-ylcarbonimidoyl)amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The IUPAC name of 4-[(N-cyclohexyl-C-piperazin-1-ylcarbonimidoyl)amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide (CID 11341045) is 4-[(N-cyclohexyl-C-piperazin-1-ylcarbonimidoyl)amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide.
What is the SMILES notation for 4-[(N-cyclohexyl-C-piperazin-1-ylcarbonimidoyl)amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The canonical SMILES for 4-[(N-cyclohexyl-C-piperazin-1-ylcarbonimidoyl)amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide is O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(N/C(=N/C2CCCCC2)N2CCNCC2)cc1.
What is the InChIKey of 4-[(N-cyclohexyl-C-piperazin-1-ylcarbonimidoyl)amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The InChIKey is YEXGHTGVNJDCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2N5O/c27-21-9-6-19(24(28)18-21)12-13-30-25(34)20-7-10-23(11-8-20)32-26(33-16-14-29-15-17-33)31-22-4-2-1-3-5-22/h6-11,18,22,29H,1-5,12-17H2,(H,30,34)(H,31,32).
What are the key properties of 4-[(N-cyclohexyl-C-piperazin-1-ylcarbonimidoyl)amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
4-[(N-cyclohexyl-C-piperazin-1-ylcarbonimidoyl)amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide has a molecular weight of 502.49 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N-cyclohexyl-C-piperazin-1-ylcarbonimidoyl)amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide is sourced from PubChem (CID 11341045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).