4-[(N'-cyclohexyl-N-pyrrolidin-3-ylcarbamimidoyl)amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide

C26H33Cl2N5O — CID 11341046

IUPAC4-[(N'-cyclohexyl-N-pyrrolidin-3-ylcarbamimidoyl)amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
SMILESO=C(NCCc1ccc(Cl)cc1Cl)c1ccc(N/C(=N/C2CCCCC2)NC2CCNC2)cc1
InChIInChI=1S/C26H33Cl2N5O/c27-20-9-6-18(24(28)16-20)12-15-30-25(34)19-7-10-22(11-8-19)32-26(33-23-13-14-29-17-23)31-21-4-2-1-3-5-21/h6-11,16,21,23,29H,1-5,12-15,17H2,(H,30,34)(H2,31,32,33)
InChIKeyPDXOBKQWULUDRV-UHFFFAOYSA-N
MW502.49 g/mol
LogP5.02
Rot. Bonds7

About 4-[(N'-cyclohexyl-N-pyrrolidin-3-ylcarbamimidoyl)amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide

4-[(N'-cyclohexyl-N-pyrrolidin-3-ylcarbamimidoyl)amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide (PubChem CID 11341046) has the molecular formula C26H33Cl2N5O and a molecular weight of 502.49 g/mol. Its IUPAC name is 4-[(N'-cyclohexyl-N-pyrrolidin-3-ylcarbamimidoyl)amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(N'-cyclohexyl-N-pyrrolidin-3-ylcarbamimidoyl)amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
PubChem CID11341046
Molecular FormulaC26H33Cl2N5O
Molecular Weight502.49 g/mol
Exact Mass501.21
IUPAC Name4-[(N'-cyclohexyl-N-pyrrolidin-3-ylcarbamimidoyl)amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
SMILESO=C(NCCc1ccc(Cl)cc1Cl)c1ccc(N/C(=N/C2CCCCC2)NC2CCNC2)cc1
InChIInChI=1S/C26H33Cl2N5O/c27-20-9-6-18(24(28)16-20)12-15-30-25(34)19-7-10-22(11-8-19)32-26(33-23-13-14-29-17-23)31-21-4-2-1-3-5-21/h6-11,16,21,23,29H,1-5,12-15,17H2,(H,30,34)(H2,31,32,33)
InChIKeyPDXOBKQWULUDRV-UHFFFAOYSA-N
XLogP5.02
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.49
LogP ≤ 55.02
H-Bond Donors ≤ 54
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-N-pyrrolidin-3-ylcarbamimidoyl)amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The IUPAC name of 4-[(N'-cyclohexyl-N-pyrrolidin-3-ylcarbamimidoyl)amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide (CID 11341046) is 4-[(N'-cyclohexyl-N-pyrrolidin-3-ylcarbamimidoyl)amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide.
What is the SMILES notation for 4-[(N'-cyclohexyl-N-pyrrolidin-3-ylcarbamimidoyl)amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The canonical SMILES for 4-[(N'-cyclohexyl-N-pyrrolidin-3-ylcarbamimidoyl)amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide is O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(N/C(=N/C2CCCCC2)NC2CCNC2)cc1.
What is the InChIKey of 4-[(N'-cyclohexyl-N-pyrrolidin-3-ylcarbamimidoyl)amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The InChIKey is PDXOBKQWULUDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2N5O/c27-20-9-6-18(24(28)16-20)12-15-30-25(34)19-7-10-22(11-8-19)32-26(33-23-13-14-29-17-23)31-21-4-2-1-3-5-21/h6-11,16,21,23,29H,1-5,12-15,17H2,(H,30,34)(H2,31,32,33).
What are the key properties of 4-[(N'-cyclohexyl-N-pyrrolidin-3-ylcarbamimidoyl)amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
4-[(N'-cyclohexyl-N-pyrrolidin-3-ylcarbamimidoyl)amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide has a molecular weight of 502.49 g/mol, XLogP of 5.02, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N'-cyclohexyl-N-pyrrolidin-3-ylcarbamimidoyl)amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide is sourced from PubChem (CID 11341046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).