tert-butyl N-[4-[(3-bromo-5-carbamoyl-2-pyridinyl)amino]butyl]carbamate

C15H23BrN4O3 — CID 155787018

IUPACtert-butyl N-[4-[(3-bromo-5-carbamoyl-2-pyridinyl)amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCNc1ncc(C(N)=O)cc1Br
InChIInChI=1S/C15H23BrN4O3/c1-15(2,3)23-14(22)19-7-5-4-6-18-13-11(16)8-10(9-20-13)12(17)21/h8-9H,4-7H2,1-3H3,(H2,17,21)(H,18,20)(H,19,22)
InChIKeyWVQMJOYIJCHTSJ-UHFFFAOYSA-N
MW387.28 g/mol
LogP2.66
Rot. Bonds7

About tert-butyl N-[4-[(3-bromo-5-carbamoyl-2-pyridinyl)amino]butyl]carbamate

tert-butyl N-[4-[(3-bromo-5-carbamoyl-2-pyridinyl)amino]butyl]carbamate (PubChem CID 155787018) has the molecular formula C15H23BrN4O3 and a molecular weight of 387.28 g/mol. Its IUPAC name is tert-butyl N-[4-[(3-bromo-5-carbamoyl-2-pyridinyl)amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3-bromo-5-carbamoyl-2-pyridinyl)amino]butyl]carbamate
PubChem CID155787018
Molecular FormulaC15H23BrN4O3
Molecular Weight387.28 g/mol
Exact Mass386.10
IUPAC Nametert-butyl N-[4-[(3-bromo-5-carbamoyl-2-pyridinyl)amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCNc1ncc(C(N)=O)cc1Br
InChIInChI=1S/C15H23BrN4O3/c1-15(2,3)23-14(22)19-7-5-4-6-18-13-11(16)8-10(9-20-13)12(17)21/h8-9H,4-7H2,1-3H3,(H2,17,21)(H,18,20)(H,19,22)
InChIKeyWVQMJOYIJCHTSJ-UHFFFAOYSA-N
XLogP2.66
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[(5-amino-3-cyano-2-pyridinyl)amino]propyl]carbamate
CID 114517940
tert-butyl N-[2-[(5-bromopyrimidin-4-yl)amino]ethyl]carbamate
CID 115714879
tert-butyl N-[4-(2-amino-4-carbamoylanilino)butyl]carbamate
CID 131997583
tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate
CID 115619288
tert-butyl N-[5-[5-methyl-6-(methylamino)-3-pyridinyl]-5-oxopentyl]carbamate
CID 102543063
tert-butyl N-[4-(3,5-dimethylanilino)butyl]carbamate
CID 101399946
ethyl 5-iodo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate
CID 70296682
tert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]propyl]carbamate
CID 103801906
tert-butyl N-(12-bromododecyl)carbamate
CID 4206147
tert-butyl N-[3-[(5-iodopyrimidin-2-yl)amino]propyl]carbamate
CID 104843546
tert-butyl N-[4-[(2-methylpyrimidin-4-yl)amino]butyl]carbamate
CID 143029344
tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate
CID 104776214

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3-bromo-5-carbamoyl-2-pyridinyl)amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(3-bromo-5-carbamoyl-2-pyridinyl)amino]butyl]carbamate (CID 155787018) is tert-butyl N-[4-[(3-bromo-5-carbamoyl-2-pyridinyl)amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(3-bromo-5-carbamoyl-2-pyridinyl)amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(3-bromo-5-carbamoyl-2-pyridinyl)amino]butyl]carbamate is CC(C)(C)OC(=O)NCCCCNc1ncc(C(N)=O)cc1Br.
What is the InChIKey of tert-butyl N-[4-[(3-bromo-5-carbamoyl-2-pyridinyl)amino]butyl]carbamate?
The InChIKey is WVQMJOYIJCHTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN4O3/c1-15(2,3)23-14(22)19-7-5-4-6-18-13-11(16)8-10(9-20-13)12(17)21/h8-9H,4-7H2,1-3H3,(H2,17,21)(H,18,20)(H,19,22).
What are the key properties of tert-butyl N-[4-[(3-bromo-5-carbamoyl-2-pyridinyl)amino]butyl]carbamate?
tert-butyl N-[4-[(3-bromo-5-carbamoyl-2-pyridinyl)amino]butyl]carbamate has a molecular weight of 387.28 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(3-bromo-5-carbamoyl-2-pyridinyl)amino]butyl]carbamate is sourced from PubChem (CID 155787018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).