1-[1-(3-ethyl-2-oxopentan-3-yl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea

C30H32N4O3 — CID 54304568

About 1-[1-(3-ethyl-2-oxopentan-3-yl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea

1-[1-(3-ethyl-2-oxopentan-3-yl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (PubChem CID 54304568) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is 1-[1-(3-ethyl-2-oxopentan-3-yl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-(3-ethyl-2-oxopentan-3-yl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
• PubChem CID: 54304568
• Molecular Formula: C30H32N4O3
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.25
• IUPAC Name: 1-[1-(3-ethyl-2-oxopentan-3-yl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
• SMILES: CCC(CC)(C(C)=O)N1C(=O)C(NC(=O)Nc2cccc(C)c2)N=C(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C30H32N4O3/c1-5-30(6-2,21(4)35)34-25-18-11-10-17-24(25)26(22-14-8-7-9-15-22)32-27(28(34)36)33-29(37)31-23-16-12-13-20(3)19-23/h7-19,27H,5-6H2,1-4H3,(H2,31,33,37)
• InChIKey: SGPHHZPZHAYMOS-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 90.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-ethyl-2-oxopentan-3-yl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?

The IUPAC name of 1-[1-(3-ethyl-2-oxopentan-3-yl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (CID 54304568) is 1-[1-(3-ethyl-2-oxopentan-3-yl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.

What is the SMILES notation for 1-[1-(3-ethyl-2-oxopentan-3-yl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?

The canonical SMILES for 1-[1-(3-ethyl-2-oxopentan-3-yl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is CCC(CC)(C(C)=O)N1C(=O)C(NC(=O)Nc2cccc(C)c2)N=C(c2ccccc2)c2ccccc21.

What is the InChIKey of 1-[1-(3-ethyl-2-oxopentan-3-yl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?

The InChIKey is SGPHHZPZHAYMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-5-30(6-2,21(4)35)34-25-18-11-10-17-24(25)26(22-14-8-7-9-15-22)32-27(28(34)36)33-29(37)31-23-16-12-13-20(3)19-23/h7-19,27H,5-6H2,1-4H3,(H2,31,33,37).

What are the key properties of 1-[1-(3-ethyl-2-oxopentan-3-yl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?

1-[1-(3-ethyl-2-oxopentan-3-yl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 496.61 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3-ethyl-2-oxopentan-3-yl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 54304568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).