1-[5-(1-adamantylmethyl)-1-[2-(dimethylamino)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea

C31H39N5O3 — CID 18472063

About 1-[5-(1-adamantylmethyl)-1-[2-(dimethylamino)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea

1-[5-(1-adamantylmethyl)-1-[2-(dimethylamino)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea (PubChem CID 18472063) has the molecular formula C31H39N5O3 and a molecular weight of 529.69 g/mol. Its IUPAC name is 1-[5-(1-adamantylmethyl)-1-[2-(dimethylamino)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[5-(1-adamantylmethyl)-1-[2-(dimethylamino)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea
• PubChem CID: 18472063
• Molecular Formula: C31H39N5O3
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.31
• IUPAC Name: 1-[5-(1-adamantylmethyl)-1-[2-(dimethylamino)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea
• SMILES: CN(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc21
• InChI: InChI=1S/C31H39N5O3/c1-34(2)12-13-35-25-10-6-7-11-26(25)36(20-31-17-21-14-22(18-31)16-23(15-21)19-31)29(38)27(28(35)37)33-30(39)32-24-8-4-3-5-9-24/h3-11,21-23,27H,12-20H2,1-2H3,(H2,32,33,39)
• InChIKey: DYEIJZFSAYIJRG-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 84.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-adamantylmethyl)-1-[2-(dimethylamino)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea?

The IUPAC name of 1-[5-(1-adamantylmethyl)-1-[2-(dimethylamino)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea (CID 18472063) is 1-[5-(1-adamantylmethyl)-1-[2-(dimethylamino)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea.

What is the SMILES notation for 1-[5-(1-adamantylmethyl)-1-[2-(dimethylamino)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea?

The canonical SMILES for 1-[5-(1-adamantylmethyl)-1-[2-(dimethylamino)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea is CN(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc21.

What is the InChIKey of 1-[5-(1-adamantylmethyl)-1-[2-(dimethylamino)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea?

The InChIKey is DYEIJZFSAYIJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O3/c1-34(2)12-13-35-25-10-6-7-11-26(25)36(20-31-17-21-14-22(18-31)16-23(15-21)19-31)29(38)27(28(35)37)33-30(39)32-24-8-4-3-5-9-24/h3-11,21-23,27H,12-20H2,1-2H3,(H2,32,33,39).

What are the key properties of 1-[5-(1-adamantylmethyl)-1-[2-(dimethylamino)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea?

1-[5-(1-adamantylmethyl)-1-[2-(dimethylamino)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea has a molecular weight of 529.69 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(1-adamantylmethyl)-1-[2-(dimethylamino)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea is sourced from PubChem (CID 18472063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).