ethyl 2-[[1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate

C26H30ClN3O7 — CID 72553461

About ethyl 2-[[1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate

ethyl 2-[[1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate (PubChem CID 72553461) has the molecular formula C26H30ClN3O7 and a molecular weight of 531.99 g/mol. Its IUPAC name is ethyl 2-[[1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate
• PubChem CID: 72553461
• Molecular Formula: C26H30ClN3O7
• Molecular Weight: 531.99 g/mol
• Exact Mass: 531.18
• IUPAC Name: ethyl 2-[[1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate
• SMILES: CCOC(=O)CNC(=O)N1Cc2ccccc2N(C(=O)c2ccc(OCCOC(C)=O)cc2Cl)CC1C
• InChI: InChI=1S/C26H30ClN3O7/c1-4-35-24(32)14-28-26(34)29-16-19-7-5-6-8-23(19)30(15-17(29)2)25(33)21-10-9-20(13-22(21)27)37-12-11-36-18(3)31/h5-10,13,17H,4,11-12,14-16H2,1-3H3,(H,28,34)
• InChIKey: DRSVSSIEXATGJQ-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.99
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate?

The IUPAC name of ethyl 2-[[1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate (CID 72553461) is ethyl 2-[[1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate?

The canonical SMILES for ethyl 2-[[1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1Cc2ccccc2N(C(=O)c2ccc(OCCOC(C)=O)cc2Cl)CC1C.

What is the InChIKey of ethyl 2-[[1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate?

The InChIKey is DRSVSSIEXATGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O7/c1-4-35-24(32)14-28-26(34)29-16-19-7-5-6-8-23(19)30(15-17(29)2)25(33)21-10-9-20(13-22(21)27)37-12-11-36-18(3)31/h5-10,13,17H,4,11-12,14-16H2,1-3H3,(H,28,34).

What are the key properties of ethyl 2-[[1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate?

ethyl 2-[[1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate has a molecular weight of 531.99 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate is sourced from PubChem (CID 72553461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).