2-[2-chloroethyl(propyl)amino]ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate

C23H37BrClN3O2 — CID 20516177

About 2-[2-chloroethyl(propyl)amino]ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate

2-[2-chloroethyl(propyl)amino]ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate (PubChem CID 20516177) has the molecular formula C23H37BrClN3O2 and a molecular weight of 502.93 g/mol. Its IUPAC name is 2-[2-chloroethyl(propyl)amino]ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate.

Molecular Properties

• Compound Name: 2-[2-chloroethyl(propyl)amino]ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
• PubChem CID: 20516177
• Molecular Formula: C23H37BrClN3O2
• Molecular Weight: 502.93 g/mol
• Exact Mass: 501.18
• IUPAC Name: 2-[2-chloroethyl(propyl)amino]ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
• SMILES: CCCN(CCCl)CCOC(=O)c1cc(Br)c(N)c(CN(CC)C2CCCCC2)c1
• InChI: InChI=1S/C23H37BrClN3O2/c1-3-11-27(12-10-25)13-14-30-23(29)18-15-19(22(26)21(24)16-18)17-28(4-2)20-8-6-5-7-9-20/h15-16,20H,3-14,17,26H2,1-2H3
• InChIKey: XBZDTAHXXQPGFU-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 58.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.93
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloroethyl(propyl)amino]ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate?

The IUPAC name of 2-[2-chloroethyl(propyl)amino]ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate (CID 20516177) is 2-[2-chloroethyl(propyl)amino]ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate.

What is the SMILES notation for 2-[2-chloroethyl(propyl)amino]ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate?

The canonical SMILES for 2-[2-chloroethyl(propyl)amino]ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate is CCCN(CCCl)CCOC(=O)c1cc(Br)c(N)c(CN(CC)C2CCCCC2)c1.

What is the InChIKey of 2-[2-chloroethyl(propyl)amino]ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate?

The InChIKey is XBZDTAHXXQPGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37BrClN3O2/c1-3-11-27(12-10-25)13-14-30-23(29)18-15-19(22(26)21(24)16-18)17-28(4-2)20-8-6-5-7-9-20/h15-16,20H,3-14,17,26H2,1-2H3.

What are the key properties of 2-[2-chloroethyl(propyl)amino]ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate?

2-[2-chloroethyl(propyl)amino]ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate has a molecular weight of 502.93 g/mol, XLogP of 5.29, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloroethyl(propyl)amino]ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate is sourced from PubChem (CID 20516177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).