methyl 2-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate

C22H22ClN3O4 — CID 53060803

About methyl 2-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate

methyl 2-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate (PubChem CID 53060803) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is methyl 2-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
• PubChem CID: 53060803
• Molecular Formula: C22H22ClN3O4
• Molecular Weight: 427.89 g/mol
• Exact Mass: 427.13
• IUPAC Name: methyl 2-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
• SMILES: COC(=O)CC1=CC(=O)N(CC(=O)NCCc2ccc(Cl)cc2)c2ccccc2N1
• InChI: InChI=1S/C22H22ClN3O4/c1-30-22(29)13-17-12-21(28)26(19-5-3-2-4-18(19)25-17)14-20(27)24-11-10-15-6-8-16(23)9-7-15/h2-9,12,25H,10-11,13-14H2,1H3,(H,24,27)
• InChIKey: OWZXXMINPIZWEE-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.89
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?

The IUPAC name of methyl 2-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate (CID 53060803) is methyl 2-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate.

What is the SMILES notation for methyl 2-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?

The canonical SMILES for methyl 2-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate is COC(=O)CC1=CC(=O)N(CC(=O)NCCc2ccc(Cl)cc2)c2ccccc2N1.

What is the InChIKey of methyl 2-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?

The InChIKey is OWZXXMINPIZWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-30-22(29)13-17-12-21(28)26(19-5-3-2-4-18(19)25-17)14-20(27)24-11-10-15-6-8-16(23)9-7-15/h2-9,12,25H,10-11,13-14H2,1H3,(H,24,27).

What are the key properties of methyl 2-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?

methyl 2-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate has a molecular weight of 427.89 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate is sourced from PubChem (CID 53060803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).