butyl N-[1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C15H22BrN3O3 — CID 172825180

IUPACbutyl N-[1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCCOC(=O)NC(C(=O)Nc1cccc(Br)n1)C(C)C
InChIInChI=1S/C15H22BrN3O3/c1-4-5-9-22-15(21)19-13(10(2)3)14(20)18-12-8-6-7-11(16)17-12/h6-8,10,13H,4-5,9H2,1-3H3,(H,19,21)(H,17,18,20)
InChIKeyUTMUIGPBPIHGRO-UHFFFAOYSA-N
MW372.26 g/mol
LogP3.33
Rot. Bonds7

About butyl N-[1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

butyl N-[1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 172825180) has the molecular formula C15H22BrN3O3 and a molecular weight of 372.26 g/mol. Its IUPAC name is butyl N-[1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID172825180
Molecular FormulaC15H22BrN3O3
Molecular Weight372.26 g/mol
Exact Mass371.08
IUPAC Namebutyl N-[1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCCOC(=O)NC(C(=O)Nc1cccc(Br)n1)C(C)C
InChIInChI=1S/C15H22BrN3O3/c1-4-5-9-22-15(21)19-13(10(2)3)14(20)18-12-8-6-7-11(16)17-12/h6-8,10,13H,4-5,9H2,1-3H3,(H,19,21)(H,17,18,20)
InChIKeyUTMUIGPBPIHGRO-UHFFFAOYSA-N
XLogP3.33
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(6-bromo-2-pyridinyl)-2-methylpentanamide
CID 43520555
(2S)-2-amino-N-(6-bromo-2-pyridinyl)-3-methylbutanamide
CID 130299804
N-(6-bromo-2-pyridinyl)-2-ethylhexanamide
CID 43520540
2-amino-N-(6-bromo-2-pyridinyl)butanamide;hydrochloride
CID 126623961
N-(6-bromo-2-pyridinyl)propanamide
CID 43520454
[1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl] carbamate
CID 175278200
tert-butyl N-[(2S)-1-[(6-bromo-2-pyridinyl)amino]-1-oxopropan-2-yl]carbamate
CID 130325015
1-[2-[[(2R)-1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299896
2-[(6-bromo-2-pyridinyl)amino]-3-methylbutanamide
CID 106346848
N-(6-bromo-2-pyridinyl)-3-propoxypropanamide
CID 62717521
hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate
CID 20837340
butyl N-[1-oxo-1-(pyridin-2-ylamino)hexan-2-yl]carbamate;hydrochloride
CID 142644170

Frequently Asked Questions

What is the IUPAC name of butyl N-[1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of butyl N-[1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 172825180) is butyl N-[1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for butyl N-[1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for butyl N-[1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCCOC(=O)NC(C(=O)Nc1cccc(Br)n1)C(C)C.
What is the InChIKey of butyl N-[1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is UTMUIGPBPIHGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O3/c1-4-5-9-22-15(21)19-13(10(2)3)14(20)18-12-8-6-7-11(16)17-12/h6-8,10,13H,4-5,9H2,1-3H3,(H,19,21)(H,17,18,20).
What are the key properties of butyl N-[1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
butyl N-[1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 372.26 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 172825180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).