N-[2-(2,4-dichlorophenyl)ethyl]-4-[(N,N'-dicyclohexyl-N-methylcarbamimidoyl)amino]benzamide

C29H38Cl2N4O — CID 11318528

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-4-[(N,N'-dicyclohexyl-N-methylcarbamimidoyl)amino]benzamide
SMILESCN(/C(=N\C1CCCCC1)Nc1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)cc1)C1CCCCC1
InChIInChI=1S/C29H38Cl2N4O/c1-35(26-10-6-3-7-11-26)29(33-24-8-4-2-5-9-24)34-25-16-13-22(14-17-25)28(36)32-19-18-21-12-15-23(30)20-27(21)31/h12-17,20,24,26H,2-11,18-19H2,1H3,(H,32,36)(H,33,34)
InChIKeyNUZLZQHKXQREHT-UHFFFAOYSA-N
MW529.56 g/mol
LogP7.33
Rot. Bonds7

About N-[2-(2,4-dichlorophenyl)ethyl]-4-[(N,N'-dicyclohexyl-N-methylcarbamimidoyl)amino]benzamide

N-[2-(2,4-dichlorophenyl)ethyl]-4-[(N,N'-dicyclohexyl-N-methylcarbamimidoyl)amino]benzamide (PubChem CID 11318528) has the molecular formula C29H38Cl2N4O and a molecular weight of 529.56 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-4-[(N,N'-dicyclohexyl-N-methylcarbamimidoyl)amino]benzamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-4-[(N,N'-dicyclohexyl-N-methylcarbamimidoyl)amino]benzamide
PubChem CID11318528
Molecular FormulaC29H38Cl2N4O
Molecular Weight529.56 g/mol
Exact Mass528.24
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-4-[(N,N'-dicyclohexyl-N-methylcarbamimidoyl)amino]benzamide
SMILESCN(/C(=N\C1CCCCC1)Nc1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)cc1)C1CCCCC1
InChIInChI=1S/C29H38Cl2N4O/c1-35(26-10-6-3-7-11-26)29(33-24-8-4-2-5-9-24)34-25-16-13-22(14-17-25)28(36)32-19-18-21-12-15-23(30)20-27(21)31/h12-17,20,24,26H,2-11,18-19H2,1H3,(H,32,36)(H,33,34)
InChIKeyNUZLZQHKXQREHT-UHFFFAOYSA-N
XLogP7.33
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-(2,4-dichlorophenyl)ethyl]-4-[(N,N'-dicyclohexyl-N-methylcarbamimidoyl)amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-4-[(N,N'-dicyclohexyl-N-methylcarbamimidoyl)amino]benzamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-4-[(N,N'-dicyclohexyl-N-methylcarbamimidoyl)amino]benzamide (CID 11318528) is N-[2-(2,4-dichlorophenyl)ethyl]-4-[(N,N'-dicyclohexyl-N-methylcarbamimidoyl)amino]benzamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-4-[(N,N'-dicyclohexyl-N-methylcarbamimidoyl)amino]benzamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-4-[(N,N'-dicyclohexyl-N-methylcarbamimidoyl)amino]benzamide is CN(/C(=N\C1CCCCC1)Nc1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)cc1)C1CCCCC1.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-4-[(N,N'-dicyclohexyl-N-methylcarbamimidoyl)amino]benzamide?
The InChIKey is NUZLZQHKXQREHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38Cl2N4O/c1-35(26-10-6-3-7-11-26)29(33-24-8-4-2-5-9-24)34-25-16-13-22(14-17-25)28(36)32-19-18-21-12-15-23(30)20-27(21)31/h12-17,20,24,26H,2-11,18-19H2,1H3,(H,32,36)(H,33,34).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-4-[(N,N'-dicyclohexyl-N-methylcarbamimidoyl)amino]benzamide?
N-[2-(2,4-dichlorophenyl)ethyl]-4-[(N,N'-dicyclohexyl-N-methylcarbamimidoyl)amino]benzamide has a molecular weight of 529.56 g/mol, XLogP of 7.33, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-4-[(N,N'-dicyclohexyl-N-methylcarbamimidoyl)amino]benzamide is sourced from PubChem (CID 11318528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).