1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea

C28H30N4O3 — CID 10552321

IUPAC1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea
SMILESCC(C)(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C28H30N4O3/c1-28(2,3)18-19-31-22-16-10-11-17-23(22)32(21-14-8-5-9-15-21)26(34)24(25(31)33)30-27(35)29-20-12-6-4-7-13-20/h4-17,24H,18-19H2,1-3H3,(H2,29,30,35)
InChIKeyXSLMNPNUYGOXDD-UHFFFAOYSA-N
MW470.57 g/mol
LogP5.32
Rot. Bonds5

About 1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea

1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea (PubChem CID 10552321) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea
PubChem CID10552321
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea
SMILESCC(C)(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C28H30N4O3/c1-28(2,3)18-19-31-22-16-10-11-17-23(22)32(21-14-8-5-9-15-21)26(34)24(25(31)33)30-27(35)29-20-12-6-4-7-13-20/h4-17,24H,18-19H2,1-3H3,(H2,29,30,35)
InChIKeyXSLMNPNUYGOXDD-UHFFFAOYSA-N
XLogP5.32
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea?
The IUPAC name of 1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea (CID 10552321) is 1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea?
The canonical SMILES for 1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea is CC(C)(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea?
The InChIKey is XSLMNPNUYGOXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-28(2,3)18-19-31-22-16-10-11-17-23(22)32(21-14-8-5-9-15-21)26(34)24(25(31)33)30-27(35)29-20-12-6-4-7-13-20/h4-17,24H,18-19H2,1-3H3,(H2,29,30,35).
What are the key properties of 1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea?
1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea has a molecular weight of 470.57 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea is sourced from PubChem (CID 10552321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).