4-[[N'-(2-amino-2-methylpropyl)-N-cyclohexylcarbamimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide

C26H35Cl2N5O — CID 11237444

IUPAC4-[[N'-(2-amino-2-methylpropyl)-N-cyclohexylcarbamimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
SMILESCC(C)(N)C/N=C(/Nc1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)cc1)NC1CCCCC1
InChIInChI=1S/C26H35Cl2N5O/c1-26(2,29)17-31-25(32-21-6-4-3-5-7-21)33-22-12-9-19(10-13-22)24(34)30-15-14-18-8-11-20(27)16-23(18)28/h8-13,16,21H,3-7,14-15,17,29H2,1-2H3,(H,30,34)(H2,31,32,33)
InChIKeyVOAHDPCQCTZCKL-UHFFFAOYSA-N
MW504.51 g/mol
LogP5.39
Rot. Bonds8

About 4-[[N'-(2-amino-2-methylpropyl)-N-cyclohexylcarbamimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide

4-[[N'-(2-amino-2-methylpropyl)-N-cyclohexylcarbamimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide (PubChem CID 11237444) has the molecular formula C26H35Cl2N5O and a molecular weight of 504.51 g/mol. Its IUPAC name is 4-[[N'-(2-amino-2-methylpropyl)-N-cyclohexylcarbamimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[[N'-(2-amino-2-methylpropyl)-N-cyclohexylcarbamimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
PubChem CID11237444
Molecular FormulaC26H35Cl2N5O
Molecular Weight504.51 g/mol
Exact Mass503.22
IUPAC Name4-[[N'-(2-amino-2-methylpropyl)-N-cyclohexylcarbamimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
SMILESCC(C)(N)C/N=C(/Nc1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)cc1)NC1CCCCC1
InChIInChI=1S/C26H35Cl2N5O/c1-26(2,29)17-31-25(32-21-6-4-3-5-7-21)33-22-12-9-19(10-13-22)24(34)30-15-14-18-8-11-20(27)16-23(18)28/h8-13,16,21H,3-7,14-15,17,29H2,1-2H3,(H,30,34)(H2,31,32,33)
InChIKeyVOAHDPCQCTZCKL-UHFFFAOYSA-N
XLogP5.39
TPSA91.54 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 55.39
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'-(2-amino-2-methylpropyl)-N-cyclohexylcarbamimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The IUPAC name of 4-[[N'-(2-amino-2-methylpropyl)-N-cyclohexylcarbamimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide (CID 11237444) is 4-[[N'-(2-amino-2-methylpropyl)-N-cyclohexylcarbamimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide.
What is the SMILES notation for 4-[[N'-(2-amino-2-methylpropyl)-N-cyclohexylcarbamimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The canonical SMILES for 4-[[N'-(2-amino-2-methylpropyl)-N-cyclohexylcarbamimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide is CC(C)(N)C/N=C(/Nc1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)cc1)NC1CCCCC1.
What is the InChIKey of 4-[[N'-(2-amino-2-methylpropyl)-N-cyclohexylcarbamimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The InChIKey is VOAHDPCQCTZCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Cl2N5O/c1-26(2,29)17-31-25(32-21-6-4-3-5-7-21)33-22-12-9-19(10-13-22)24(34)30-15-14-18-8-11-20(27)16-23(18)28/h8-13,16,21H,3-7,14-15,17,29H2,1-2H3,(H,30,34)(H2,31,32,33).
What are the key properties of 4-[[N'-(2-amino-2-methylpropyl)-N-cyclohexylcarbamimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
4-[[N'-(2-amino-2-methylpropyl)-N-cyclohexylcarbamimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide has a molecular weight of 504.51 g/mol, XLogP of 5.39, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N'-(2-amino-2-methylpropyl)-N-cyclohexylcarbamimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide is sourced from PubChem (CID 11237444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).