1-[1-(3-methylbutyl)-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea

C28H37N5O4 — CID 56663144

About 1-[1-(3-methylbutyl)-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea

1-[1-(3-methylbutyl)-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (PubChem CID 56663144) has the molecular formula C28H37N5O4 and a molecular weight of 507.64 g/mol. Its IUPAC name is 1-[1-(3-methylbutyl)-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-(3-methylbutyl)-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
• PubChem CID: 56663144
• Molecular Formula: C28H37N5O4
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.28
• IUPAC Name: 1-[1-(3-methylbutyl)-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
• SMILES: Cc1cccc(NC(=O)NC2C(=O)N(CCC(C)C)c3ccccc3N(CCN3CCOCC3)C2=O)c1
• InChI: InChI=1S/C28H37N5O4/c1-20(2)11-12-32-23-9-4-5-10-24(23)33(14-13-31-15-17-37-18-16-31)27(35)25(26(32)34)30-28(36)29-22-8-6-7-21(3)19-22/h4-10,19-20,25H,11-18H2,1-3H3,(H2,29,30,36)
• InChIKey: DIQKQJAUAHLTTO-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methylbutyl)-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?

The IUPAC name of 1-[1-(3-methylbutyl)-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (CID 56663144) is 1-[1-(3-methylbutyl)-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.

What is the SMILES notation for 1-[1-(3-methylbutyl)-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?

The canonical SMILES for 1-[1-(3-methylbutyl)-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NC2C(=O)N(CCC(C)C)c3ccccc3N(CCN3CCOCC3)C2=O)c1.

What is the InChIKey of 1-[1-(3-methylbutyl)-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?

The InChIKey is DIQKQJAUAHLTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O4/c1-20(2)11-12-32-23-9-4-5-10-24(23)33(14-13-31-15-17-37-18-16-31)27(35)25(26(32)34)30-28(36)29-22-8-6-7-21(3)19-22/h4-10,19-20,25H,11-18H2,1-3H3,(H2,29,30,36).

What are the key properties of 1-[1-(3-methylbutyl)-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?

1-[1-(3-methylbutyl)-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 507.64 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3-methylbutyl)-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 56663144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).