tert-butyl N-[tert-butyl-[3-chloro-5-(methylcarbamoyl)benzoyl]amino]carbamate

C18H26ClN3O4 — CID 134113441

IUPACtert-butyl N-[tert-butyl-[3-chloro-5-(methylcarbamoyl)benzoyl]amino]carbamate
SMILESCNC(=O)c1cc(Cl)cc(C(=O)N(NC(=O)OC(C)(C)C)C(C)(C)C)c1
InChIInChI=1S/C18H26ClN3O4/c1-17(2,3)22(21-16(25)26-18(4,5)6)15(24)12-8-11(14(23)20-7)9-13(19)10-12/h8-10H,1-7H3,(H,20,23)(H,21,25)
InChIKeySLHPKMNJSZEITK-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.38
Rot. Bonds2

About tert-butyl N-[tert-butyl-[3-chloro-5-(methylcarbamoyl)benzoyl]amino]carbamate

tert-butyl N-[tert-butyl-[3-chloro-5-(methylcarbamoyl)benzoyl]amino]carbamate (PubChem CID 134113441) has the molecular formula C18H26ClN3O4 and a molecular weight of 383.88 g/mol. Its IUPAC name is tert-butyl N-[tert-butyl-[3-chloro-5-(methylcarbamoyl)benzoyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[tert-butyl-[3-chloro-5-(methylcarbamoyl)benzoyl]amino]carbamate
PubChem CID134113441
Molecular FormulaC18H26ClN3O4
Molecular Weight383.88 g/mol
Exact Mass383.16
IUPAC Nametert-butyl N-[tert-butyl-[3-chloro-5-(methylcarbamoyl)benzoyl]amino]carbamate
SMILESCNC(=O)c1cc(Cl)cc(C(=O)N(NC(=O)OC(C)(C)C)C(C)(C)C)c1
InChIInChI=1S/C18H26ClN3O4/c1-17(2,3)22(21-16(25)26-18(4,5)6)15(24)12-8-11(14(23)20-7)9-13(19)10-12/h8-10H,1-7H3,(H,20,23)(H,21,25)
InChIKeySLHPKMNJSZEITK-UHFFFAOYSA-N
XLogP3.38
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 tert-butyl N-[tert-butyl-[3-chloro-5-(methylcarbamoyl)benzoyl]amino]carbamate?
The IUPAC name of tert-butyl N-[tert-butyl-[3-chloro-5-(methylcarbamoyl)benzoyl]amino]carbamate (CID 134113441) is tert-butyl N-[tert-butyl-[3-chloro-5-(methylcarbamoyl)benzoyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[tert-butyl-[3-chloro-5-(methylcarbamoyl)benzoyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[tert-butyl-[3-chloro-5-(methylcarbamoyl)benzoyl]amino]carbamate is CNC(=O)c1cc(Cl)cc(C(=O)N(NC(=O)OC(C)(C)C)C(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[tert-butyl-[3-chloro-5-(methylcarbamoyl)benzoyl]amino]carbamate?
The InChIKey is SLHPKMNJSZEITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O4/c1-17(2,3)22(21-16(25)26-18(4,5)6)15(24)12-8-11(14(23)20-7)9-13(19)10-12/h8-10H,1-7H3,(H,20,23)(H,21,25).
What are the key properties of tert-butyl N-[tert-butyl-[3-chloro-5-(methylcarbamoyl)benzoyl]amino]carbamate?
tert-butyl N-[tert-butyl-[3-chloro-5-(methylcarbamoyl)benzoyl]amino]carbamate has a molecular weight of 383.88 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[tert-butyl-[3-chloro-5-(methylcarbamoyl)benzoyl]amino]carbamate is sourced from PubChem (CID 134113441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).