1-[tert-butyl-(2-chlorobenzoyl)amino]-3-phenylurea

C18H20ClN3O2 — CID 682785

IUPAC1-[tert-butyl-(2-chlorobenzoyl)amino]-3-phenylurea
SMILESCC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1Cl
InChIInChI=1S/C18H20ClN3O2/c1-18(2,3)22(16(23)14-11-7-8-12-15(14)19)21-17(24)20-13-9-5-4-6-10-13/h4-12H,1-3H3,(H2,20,21,24)
InChIKeyREYAQKZXZNMOAF-UHFFFAOYSA-N
MW345.83 g/mol
LogP4.32
Rot. Bonds2

About 1-[tert-butyl-(2-chlorobenzoyl)amino]-3-phenylurea

1-[tert-butyl-(2-chlorobenzoyl)amino]-3-phenylurea (PubChem CID 682785) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 1-[tert-butyl-(2-chlorobenzoyl)amino]-3-phenylurea.

Molecular Properties

Compound Name1-[tert-butyl-(2-chlorobenzoyl)amino]-3-phenylurea
PubChem CID682785
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name1-[tert-butyl-(2-chlorobenzoyl)amino]-3-phenylurea
SMILESCC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1Cl
InChIInChI=1S/C18H20ClN3O2/c1-18(2,3)22(16(23)14-11-7-8-12-15(14)19)21-17(24)20-13-9-5-4-6-10-13/h4-12H,1-3H3,(H2,20,21,24)
InChIKeyREYAQKZXZNMOAF-UHFFFAOYSA-N
XLogP4.32
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 54.32
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-[tert-butyl-(2-chlorobenzoyl)amino]-3-phenylurea?
The IUPAC name of 1-[tert-butyl-(2-chlorobenzoyl)amino]-3-phenylurea (CID 682785) is 1-[tert-butyl-(2-chlorobenzoyl)amino]-3-phenylurea.
What is the SMILES notation for 1-[tert-butyl-(2-chlorobenzoyl)amino]-3-phenylurea?
The canonical SMILES for 1-[tert-butyl-(2-chlorobenzoyl)amino]-3-phenylurea is CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1Cl.
What is the InChIKey of 1-[tert-butyl-(2-chlorobenzoyl)amino]-3-phenylurea?
The InChIKey is REYAQKZXZNMOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-18(2,3)22(16(23)14-11-7-8-12-15(14)19)21-17(24)20-13-9-5-4-6-10-13/h4-12H,1-3H3,(H2,20,21,24).
What are the key properties of 1-[tert-butyl-(2-chlorobenzoyl)amino]-3-phenylurea?
1-[tert-butyl-(2-chlorobenzoyl)amino]-3-phenylurea has a molecular weight of 345.83 g/mol, XLogP of 4.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl-(2-chlorobenzoyl)amino]-3-phenylurea is sourced from PubChem (CID 682785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).