tert-butyl 4-[[(3-bromo-2-pyridinyl)amino]carbamoyl]benzoate

C17H18BrN3O3 — CID 66716013

IUPACtert-butyl 4-[[(3-bromo-2-pyridinyl)amino]carbamoyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C(=O)NNc2ncccc2Br)cc1
InChIInChI=1S/C17H18BrN3O3/c1-17(2,3)24-16(23)12-8-6-11(7-9-12)15(22)21-20-14-13(18)5-4-10-19-14/h4-10H,1-3H3,(H,19,20)(H,21,22)
InChIKeyTVWCGXIJNULOAD-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.56
Rot. Bonds4

About tert-butyl 4-[[(3-bromo-2-pyridinyl)amino]carbamoyl]benzoate

tert-butyl 4-[[(3-bromo-2-pyridinyl)amino]carbamoyl]benzoate (PubChem CID 66716013) has the molecular formula C17H18BrN3O3 and a molecular weight of 392.25 g/mol. Its IUPAC name is tert-butyl 4-[[(3-bromo-2-pyridinyl)amino]carbamoyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[(3-bromo-2-pyridinyl)amino]carbamoyl]benzoate
PubChem CID66716013
Molecular FormulaC17H18BrN3O3
Molecular Weight392.25 g/mol
Exact Mass391.05
IUPAC Nametert-butyl 4-[[(3-bromo-2-pyridinyl)amino]carbamoyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C(=O)NNc2ncccc2Br)cc1
InChIInChI=1S/C17H18BrN3O3/c1-17(2,3)24-16(23)12-8-6-11(7-9-12)15(22)21-20-14-13(18)5-4-10-19-14/h4-10H,1-3H3,(H,19,20)(H,21,22)
InChIKeyTVWCGXIJNULOAD-UHFFFAOYSA-N
XLogP3.56
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[[(3-bromo-2-pyridinyl)amino]carbamoyl]benzoate?
The IUPAC name of tert-butyl 4-[[(3-bromo-2-pyridinyl)amino]carbamoyl]benzoate (CID 66716013) is tert-butyl 4-[[(3-bromo-2-pyridinyl)amino]carbamoyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[(3-bromo-2-pyridinyl)amino]carbamoyl]benzoate?
The canonical SMILES for tert-butyl 4-[[(3-bromo-2-pyridinyl)amino]carbamoyl]benzoate is CC(C)(C)OC(=O)c1ccc(C(=O)NNc2ncccc2Br)cc1.
What is the InChIKey of tert-butyl 4-[[(3-bromo-2-pyridinyl)amino]carbamoyl]benzoate?
The InChIKey is TVWCGXIJNULOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3/c1-17(2,3)24-16(23)12-8-6-11(7-9-12)15(22)21-20-14-13(18)5-4-10-19-14/h4-10H,1-3H3,(H,19,20)(H,21,22).
What are the key properties of tert-butyl 4-[[(3-bromo-2-pyridinyl)amino]carbamoyl]benzoate?
tert-butyl 4-[[(3-bromo-2-pyridinyl)amino]carbamoyl]benzoate has a molecular weight of 392.25 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(3-bromo-2-pyridinyl)amino]carbamoyl]benzoate is sourced from PubChem (CID 66716013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).