1-(1-butyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl)-3-phenylurea

C26H26N4O3 — CID 10623068

IUPAC1-(1-butyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl)-3-phenylurea
SMILESCCCCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C26H26N4O3/c1-2-3-18-29-21-16-10-11-17-22(21)30(20-14-8-5-9-15-20)25(32)23(24(29)31)28-26(33)27-19-12-6-4-7-13-19/h4-17,23H,2-3,18H2,1H3,(H2,27,28,33)
InChIKeyDJEFKQCWHPGNSD-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.69
Rot. Bonds6

About 1-(1-butyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl)-3-phenylurea

1-(1-butyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl)-3-phenylurea (PubChem CID 10623068) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 1-(1-butyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl)-3-phenylurea.

Molecular Properties

Compound Name1-(1-butyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl)-3-phenylurea
PubChem CID10623068
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name1-(1-butyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl)-3-phenylurea
SMILESCCCCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C26H26N4O3/c1-2-3-18-29-21-16-10-11-17-22(21)30(20-14-8-5-9-15-20)25(32)23(24(29)31)28-26(33)27-19-12-6-4-7-13-19/h4-17,23H,2-3,18H2,1H3,(H2,27,28,33)
InChIKeyDJEFKQCWHPGNSD-UHFFFAOYSA-N
XLogP4.69
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.69
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-butyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl)-3-phenylurea?
The IUPAC name of 1-(1-butyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl)-3-phenylurea (CID 10623068) is 1-(1-butyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl)-3-phenylurea.
What is the SMILES notation for 1-(1-butyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl)-3-phenylurea?
The canonical SMILES for 1-(1-butyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl)-3-phenylurea is CCCCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-(1-butyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl)-3-phenylurea?
The InChIKey is DJEFKQCWHPGNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-2-3-18-29-21-16-10-11-17-22(21)30(20-14-8-5-9-15-20)25(32)23(24(29)31)28-26(33)27-19-12-6-4-7-13-19/h4-17,23H,2-3,18H2,1H3,(H2,27,28,33).
What are the key properties of 1-(1-butyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl)-3-phenylurea?
1-(1-butyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl)-3-phenylurea has a molecular weight of 442.52 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl)-3-phenylurea is sourced from PubChem (CID 10623068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).