4-[[N-cyclohexyl-C-(3-oxopiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide

C26H31Cl2N5O2 — CID 11179871

IUPAC4-[[N-cyclohexyl-C-(3-oxopiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
SMILESO=C1CN(/C(=N\C2CCCCC2)Nc2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)CCN1
InChIInChI=1S/C26H31Cl2N5O2/c27-20-9-6-18(23(28)16-20)12-13-30-25(35)19-7-10-22(11-8-19)32-26(31-21-4-2-1-3-5-21)33-15-14-29-24(34)17-33/h6-11,16,21H,1-5,12-15,17H2,(H,29,34)(H,30,35)(H,31,32)
InChIKeyHNBBDTOVUVDAFG-UHFFFAOYSA-N
MW516.47 g/mol
LogP4.50
Rot. Bonds6

About 4-[[N-cyclohexyl-C-(3-oxopiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide

4-[[N-cyclohexyl-C-(3-oxopiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide (PubChem CID 11179871) has the molecular formula C26H31Cl2N5O2 and a molecular weight of 516.47 g/mol. Its IUPAC name is 4-[[N-cyclohexyl-C-(3-oxopiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[[N-cyclohexyl-C-(3-oxopiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
PubChem CID11179871
Molecular FormulaC26H31Cl2N5O2
Molecular Weight516.47 g/mol
Exact Mass515.19
IUPAC Name4-[[N-cyclohexyl-C-(3-oxopiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
SMILESO=C1CN(/C(=N\C2CCCCC2)Nc2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)CCN1
InChIInChI=1S/C26H31Cl2N5O2/c27-20-9-6-18(23(28)16-20)12-13-30-25(35)19-7-10-22(11-8-19)32-26(31-21-4-2-1-3-5-21)33-15-14-29-24(34)17-33/h6-11,16,21H,1-5,12-15,17H2,(H,29,34)(H,30,35)(H,31,32)
InChIKeyHNBBDTOVUVDAFG-UHFFFAOYSA-N
XLogP4.50
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 54.50
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-(3-oxopiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The IUPAC name of 4-[[N-cyclohexyl-C-(3-oxopiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide (CID 11179871) is 4-[[N-cyclohexyl-C-(3-oxopiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide.
What is the SMILES notation for 4-[[N-cyclohexyl-C-(3-oxopiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The canonical SMILES for 4-[[N-cyclohexyl-C-(3-oxopiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide is O=C1CN(/C(=N\C2CCCCC2)Nc2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)CCN1.
What is the InChIKey of 4-[[N-cyclohexyl-C-(3-oxopiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The InChIKey is HNBBDTOVUVDAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N5O2/c27-20-9-6-18(23(28)16-20)12-13-30-25(35)19-7-10-22(11-8-19)32-26(31-21-4-2-1-3-5-21)33-15-14-29-24(34)17-33/h6-11,16,21H,1-5,12-15,17H2,(H,29,34)(H,30,35)(H,31,32).
What are the key properties of 4-[[N-cyclohexyl-C-(3-oxopiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
4-[[N-cyclohexyl-C-(3-oxopiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide has a molecular weight of 516.47 g/mol, XLogP of 4.50, 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-(3-oxopiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide is sourced from PubChem (CID 11179871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).