1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-dichlorophenyl)urea

C18H17Cl4N3O2 — CID 134100672

IUPAC1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-dichlorophenyl)urea
SMILESCC(C)(C)N(NC(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H17Cl4N3O2/c1-18(2,3)25(16(26)10-6-12(20)8-13(21)7-10)24-17(27)23-15-9-11(19)4-5-14(15)22/h4-9H,1-3H3,(H2,23,24,27)
InChIKeyCEDCNAIXHUXCAM-UHFFFAOYSA-N
MW449.17 g/mol
LogP6.28
Rot. Bonds2

About 1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-dichlorophenyl)urea

1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-dichlorophenyl)urea (PubChem CID 134100672) has the molecular formula C18H17Cl4N3O2 and a molecular weight of 449.17 g/mol. Its IUPAC name is 1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-dichlorophenyl)urea
PubChem CID134100672
Molecular FormulaC18H17Cl4N3O2
Molecular Weight449.17 g/mol
Exact Mass447.01
IUPAC Name1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-dichlorophenyl)urea
SMILESCC(C)(C)N(NC(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H17Cl4N3O2/c1-18(2,3)25(16(26)10-6-12(20)8-13(21)7-10)24-17(27)23-15-9-11(19)4-5-14(15)22/h4-9H,1-3H3,(H2,23,24,27)
InChIKeyCEDCNAIXHUXCAM-UHFFFAOYSA-N
XLogP6.28
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.17
LogP ≤ 56.28
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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Related Compounds

1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(5-chloro-2-fluorophenyl)urea
CID 134112760
1-[benzoyl(tert-butyl)amino]-3-(2,4-dichlorophenyl)urea
CID 134114934
1-[tert-butyl-(3-chloro-5-methylbenzoyl)amino]-3-(2,5-difluorophenyl)urea
CID 134093524
1-[tert-butyl-(3,4,5-trichlorobenzoyl)amino]-3-(2,5-difluorophenyl)urea
CID 134103965
N'-tert-butyl-3,5-dichloro-N'-(4-chlorobenzoyl)benzohydrazide
CID 23164437
1-butyl-3-[tert-butyl-(3,5-dichlorobenzoyl)amino]urea
CID 134125384
1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-cyclohexylurea
CID 134113406
1-[benzoyl(tert-butyl)amino]-3-(2,3-dichlorophenyl)urea
CID 134112185
1-(2,5-dichlorophenyl)-3-(3-hydroxy-2,3-dimethylbutan-2-yl)urea
CID 103916783
N-tert-butyl-3,4-dichloro-N'-(4-chlorobenzoyl)benzohydrazide;trihydrochloride
CID 173294617
1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-(2,4-difluorophenyl)urea
CID 134103992
N'-tert-butyl-N'-(3,5-dichlorobenzoyl)-2,3-dimethylbenzohydrazide
CID 70427775

Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-dichlorophenyl)urea?
The IUPAC name of 1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-dichlorophenyl)urea (CID 134100672) is 1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-dichlorophenyl)urea.
What is the SMILES notation for 1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-dichlorophenyl)urea?
The canonical SMILES for 1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-dichlorophenyl)urea is CC(C)(C)N(NC(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-dichlorophenyl)urea?
The InChIKey is CEDCNAIXHUXCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl4N3O2/c1-18(2,3)25(16(26)10-6-12(20)8-13(21)7-10)24-17(27)23-15-9-11(19)4-5-14(15)22/h4-9H,1-3H3,(H2,23,24,27).
What are the key properties of 1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-dichlorophenyl)urea?
1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-dichlorophenyl)urea has a molecular weight of 449.17 g/mol, XLogP of 6.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-dichlorophenyl)urea is sourced from PubChem (CID 134100672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).