1-[benzoyl(tert-butyl)amino]-3-(4-methoxyphenyl)urea

C19H23N3O3 — CID 848607

IUPAC1-[benzoyl(tert-butyl)amino]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NN(C(=O)c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C19H23N3O3/c1-19(2,3)22(17(23)14-8-6-5-7-9-14)21-18(24)20-15-10-12-16(25-4)13-11-15/h5-13H,1-4H3,(H2,20,21,24)
InChIKeyCFHBCUYPAYPTOU-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.67
Rot. Bonds3

About 1-[benzoyl(tert-butyl)amino]-3-(4-methoxyphenyl)urea

1-[benzoyl(tert-butyl)amino]-3-(4-methoxyphenyl)urea (PubChem CID 848607) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-[benzoyl(tert-butyl)amino]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[benzoyl(tert-butyl)amino]-3-(4-methoxyphenyl)urea
PubChem CID848607
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name1-[benzoyl(tert-butyl)amino]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NN(C(=O)c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C19H23N3O3/c1-19(2,3)22(17(23)14-8-6-5-7-9-14)21-18(24)20-15-10-12-16(25-4)13-11-15/h5-13H,1-4H3,(H2,20,21,24)
InChIKeyCFHBCUYPAYPTOU-UHFFFAOYSA-N
XLogP3.67
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-methoxyphenyl)urea?
The IUPAC name of 1-[benzoyl(tert-butyl)amino]-3-(4-methoxyphenyl)urea (CID 848607) is 1-[benzoyl(tert-butyl)amino]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[benzoyl(tert-butyl)amino]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[benzoyl(tert-butyl)amino]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)NN(C(=O)c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of 1-[benzoyl(tert-butyl)amino]-3-(4-methoxyphenyl)urea?
The InChIKey is CFHBCUYPAYPTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-19(2,3)22(17(23)14-8-6-5-7-9-14)21-18(24)20-15-10-12-16(25-4)13-11-15/h5-13H,1-4H3,(H2,20,21,24).
What are the key properties of 1-[benzoyl(tert-butyl)amino]-3-(4-methoxyphenyl)urea?
1-[benzoyl(tert-butyl)amino]-3-(4-methoxyphenyl)urea has a molecular weight of 341.41 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzoyl(tert-butyl)amino]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 848607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).