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

C27H28N4O3 — CID 10004216

IUPAC1-[1-(3-methylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea
SMILESCC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C27H28N4O3/c1-19(2)17-18-30-22-15-9-10-16-23(22)31(21-13-7-4-8-14-21)26(33)24(25(30)32)29-27(34)28-20-11-5-3-6-12-20/h3-16,19,24H,17-18H2,1-2H3,(H2,28,29,34)
InChIKeyGJIUZUFTZYRFFF-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.93
Rot. Bonds6

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

1-[1-(3-methylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea (PubChem CID 10004216) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 1-[1-(3-methylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-(3-methylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea
PubChem CID10004216
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name1-[1-(3-methylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea
SMILESCC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C27H28N4O3/c1-19(2)17-18-30-22-15-9-10-16-23(22)31(21-13-7-4-8-14-21)26(33)24(25(30)32)29-27(34)28-20-11-5-3-6-12-20/h3-16,19,24H,17-18H2,1-2H3,(H2,28,29,34)
InChIKeyGJIUZUFTZYRFFF-UHFFFAOYSA-N
XLogP4.93
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.93
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-methylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea?
The IUPAC name of 1-[1-(3-methylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea (CID 10004216) is 1-[1-(3-methylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[1-(3-methylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea?
The canonical SMILES for 1-[1-(3-methylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea is CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-[1-(3-methylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea?
The InChIKey is GJIUZUFTZYRFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-19(2)17-18-30-22-15-9-10-16-23(22)31(21-13-7-4-8-14-21)26(33)24(25(30)32)29-27(34)28-20-11-5-3-6-12-20/h3-16,19,24H,17-18H2,1-2H3,(H2,28,29,34).
What are the key properties of 1-[1-(3-methylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea?
1-[1-(3-methylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea has a molecular weight of 456.55 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea is sourced from PubChem (CID 10004216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).