N-(3-bromophenyl)-2-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]propanamide

C22H25BrN4O3 — CID 42927861

About N-(3-bromophenyl)-2-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]propanamide

N-(3-bromophenyl)-2-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]propanamide (PubChem CID 42927861) has the molecular formula C22H25BrN4O3 and a molecular weight of 473.37 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]propanamide.

Molecular Properties

• Compound Name: N-(3-bromophenyl)-2-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]propanamide
• PubChem CID: 42927861
• Molecular Formula: C22H25BrN4O3
• Molecular Weight: 473.37 g/mol
• Exact Mass: 472.11
• IUPAC Name: N-(3-bromophenyl)-2-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]propanamide
• SMILES: CC(C(=O)Nc1cccc(Br)c1)N(C)CC(=O)N1c2ccccc2NC(=O)CC1C
• InChI: InChI=1S/C22H25BrN4O3/c1-14-11-20(28)25-18-9-4-5-10-19(18)27(14)21(29)13-26(3)15(2)22(30)24-17-8-6-7-16(23)12-17/h4-10,12,14-15H,11,13H2,1-3H3,(H,24,30)(H,25,28)
• InChIKey: ZFVVNYBFSJLQTB-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.37
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]propanamide?

The IUPAC name of N-(3-bromophenyl)-2-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]propanamide (CID 42927861) is N-(3-bromophenyl)-2-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]propanamide.

What is the SMILES notation for N-(3-bromophenyl)-2-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]propanamide?

The canonical SMILES for N-(3-bromophenyl)-2-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]propanamide is CC(C(=O)Nc1cccc(Br)c1)N(C)CC(=O)N1c2ccccc2NC(=O)CC1C.

What is the InChIKey of N-(3-bromophenyl)-2-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]propanamide?

The InChIKey is ZFVVNYBFSJLQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O3/c1-14-11-20(28)25-18-9-4-5-10-19(18)27(14)21(29)13-26(3)15(2)22(30)24-17-8-6-7-16(23)12-17/h4-10,12,14-15H,11,13H2,1-3H3,(H,24,30)(H,25,28).

What are the key properties of N-(3-bromophenyl)-2-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]propanamide?

N-(3-bromophenyl)-2-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]propanamide has a molecular weight of 473.37 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromophenyl)-2-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]propanamide is sourced from PubChem (CID 42927861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).