1-[benzoyl(tert-butyl)amino]-3-(2,6-dimethylphenyl)urea

C20H25N3O2 — CID 848608

IUPAC1-[benzoyl(tert-butyl)amino]-3-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1NC(=O)NN(C(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C20H25N3O2/c1-14-10-9-11-15(2)17(14)21-19(25)22-23(20(3,4)5)18(24)16-12-7-6-8-13-16/h6-13H,1-5H3,(H2,21,22,25)
InChIKeyJIXVYKWQDXUJDO-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.28
Rot. Bonds2

About 1-[benzoyl(tert-butyl)amino]-3-(2,6-dimethylphenyl)urea

1-[benzoyl(tert-butyl)amino]-3-(2,6-dimethylphenyl)urea (PubChem CID 848608) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[benzoyl(tert-butyl)amino]-3-(2,6-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[benzoyl(tert-butyl)amino]-3-(2,6-dimethylphenyl)urea
PubChem CID848608
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name1-[benzoyl(tert-butyl)amino]-3-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1NC(=O)NN(C(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C20H25N3O2/c1-14-10-9-11-15(2)17(14)21-19(25)22-23(20(3,4)5)18(24)16-12-7-6-8-13-16/h6-13H,1-5H3,(H2,21,22,25)
InChIKeyJIXVYKWQDXUJDO-UHFFFAOYSA-N
XLogP4.28
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[benzoyl(tert-butyl)amino]-3-(2,6-dimethylphenyl)urea?
The IUPAC name of 1-[benzoyl(tert-butyl)amino]-3-(2,6-dimethylphenyl)urea (CID 848608) is 1-[benzoyl(tert-butyl)amino]-3-(2,6-dimethylphenyl)urea.
What is the SMILES notation for 1-[benzoyl(tert-butyl)amino]-3-(2,6-dimethylphenyl)urea?
The canonical SMILES for 1-[benzoyl(tert-butyl)amino]-3-(2,6-dimethylphenyl)urea is Cc1cccc(C)c1NC(=O)NN(C(=O)c1ccccc1)C(C)(C)C.
What is the InChIKey of 1-[benzoyl(tert-butyl)amino]-3-(2,6-dimethylphenyl)urea?
The InChIKey is JIXVYKWQDXUJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-14-10-9-11-15(2)17(14)21-19(25)22-23(20(3,4)5)18(24)16-12-7-6-8-13-16/h6-13H,1-5H3,(H2,21,22,25).
What are the key properties of 1-[benzoyl(tert-butyl)amino]-3-(2,6-dimethylphenyl)urea?
1-[benzoyl(tert-butyl)amino]-3-(2,6-dimethylphenyl)urea has a molecular weight of 339.44 g/mol, XLogP of 4.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzoyl(tert-butyl)amino]-3-(2,6-dimethylphenyl)urea is sourced from PubChem (CID 848608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).