tert-butyl (3S)-1-[4-[1-aminoethyl(methyl)amino]-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate

C25H33ClN4O3 — CID 71146221

About tert-butyl (3S)-1-[4-[1-aminoethyl(methyl)amino]-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate

tert-butyl (3S)-1-[4-[1-aminoethyl(methyl)amino]-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate (PubChem CID 71146221) has the molecular formula C25H33ClN4O3 and a molecular weight of 473.02 g/mol. Its IUPAC name is tert-butyl (3S)-1-[4-[1-aminoethyl(methyl)amino]-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-1-[4-[1-aminoethyl(methyl)amino]-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
• PubChem CID: 71146221
• Molecular Formula: C25H33ClN4O3
• Molecular Weight: 473.02 g/mol
• Exact Mass: 472.22
• IUPAC Name: tert-butyl (3S)-1-[4-[1-aminoethyl(methyl)amino]-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
• SMILES: CC(N)N(C)c1ccc(C(=O)N2C[C@H](C)N(C(=O)OC(C)(C)C)Cc3ccccc32)c(Cl)c1
• InChI: InChI=1S/C25H33ClN4O3/c1-16-14-30(23(31)20-12-11-19(13-21(20)26)28(6)17(2)27)22-10-8-7-9-18(22)15-29(16)24(32)33-25(3,4)5/h7-13,16-17H,14-15,27H2,1-6H3/t16-,17?/m0/s1
• InChIKey: IASMJKCRRFESHN-BHWOMJMDSA-N
• XLogP: 4.87
• TPSA: 79.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.02
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-1-[4-[1-aminoethyl(methyl)amino]-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?

The IUPAC name of tert-butyl (3S)-1-[4-[1-aminoethyl(methyl)amino]-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate (CID 71146221) is tert-butyl (3S)-1-[4-[1-aminoethyl(methyl)amino]-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate.

What is the SMILES notation for tert-butyl (3S)-1-[4-[1-aminoethyl(methyl)amino]-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?

The canonical SMILES for tert-butyl (3S)-1-[4-[1-aminoethyl(methyl)amino]-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate is CC(N)N(C)c1ccc(C(=O)N2C[C@H](C)N(C(=O)OC(C)(C)C)Cc3ccccc32)c(Cl)c1.

What is the InChIKey of tert-butyl (3S)-1-[4-[1-aminoethyl(methyl)amino]-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?

The InChIKey is IASMJKCRRFESHN-BHWOMJMDSA-N. The full InChI is InChI=1S/C25H33ClN4O3/c1-16-14-30(23(31)20-12-11-19(13-21(20)26)28(6)17(2)27)22-10-8-7-9-18(22)15-29(16)24(32)33-25(3,4)5/h7-13,16-17H,14-15,27H2,1-6H3/t16-,17?/m0/s1.

What are the key properties of tert-butyl (3S)-1-[4-[1-aminoethyl(methyl)amino]-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?

tert-butyl (3S)-1-[4-[1-aminoethyl(methyl)amino]-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate has a molecular weight of 473.02 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-1-[4-[1-aminoethyl(methyl)amino]-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate is sourced from PubChem (CID 71146221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).