tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-iminopentanoate

C18H22BrN3O2 — CID 174671208

IUPACtert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-iminopentanoate
SMILES[H]/N=C(\C(=O)OC(C)(C)C)C(CC)c1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C18H22BrN3O2/c1-5-13(15(20)17(23)24-18(2,3)4)16-21-10-14(22-16)11-6-8-12(19)9-7-11/h6-10,13,20H,5H2,1-4H3,(H,21,22)/b20-15-
InChIKeyVINZIGVWMBLMIC-HKWRFOASSA-N
MW392.30 g/mol
LogP4.69
Rot. Bonds5

About tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-iminopentanoate

tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-iminopentanoate (PubChem CID 174671208) has the molecular formula C18H22BrN3O2 and a molecular weight of 392.30 g/mol. Its IUPAC name is tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-iminopentanoate.

Molecular Properties

Compound Nametert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-iminopentanoate
PubChem CID174671208
Molecular FormulaC18H22BrN3O2
Molecular Weight392.30 g/mol
Exact Mass391.09
IUPAC Nametert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-iminopentanoate
SMILES[H]/N=C(\C(=O)OC(C)(C)C)C(CC)c1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C18H22BrN3O2/c1-5-13(15(20)17(23)24-18(2,3)4)16-21-10-14(22-16)11-6-8-12(19)9-7-11/h6-10,13,20H,5H2,1-4H3,(H,21,22)/b20-15-
InChIKeyVINZIGVWMBLMIC-HKWRFOASSA-N
XLogP4.69
TPSA78.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-2-imino-3-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pentanoate
CID 174666115
tert-butyl (3S)-3-[5-[2-[4-[2-[(3S)-2-(2,2-dimethylpropanoyloxy)pyrrolidin-3-yl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]-2-iminopentanoate
CID 174661408
tert-butyl N-[(1R)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 59347645
tert-butyl N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-N-[(2S)-2-cyanopropyl]carbamate
CID 130415178
tert-butyl N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-N-propylcarbamate
CID 123310590
benzyl 4-[2-[2-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]piperidine-1-carboxylate
CID 174664979
2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]butanoic acid
CID 116882765
2-imino-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one
CID 174555225
1-[2-chloro-5-(trifluoromethyl)phenyl]-2-imino-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one
CID 174555236
tert-butyl 2-[[1-[5-[4-[4-[2-[2,2-dimethyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoacetate
CID 123955474
tert-butyl N-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]butyl]carbamate
CID 91372126
tert-butyl 4-methyl-3-[5-[4-[4-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pentanoate
CID 123634840

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-iminopentanoate?
The IUPAC name of tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-iminopentanoate (CID 174671208) is tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-iminopentanoate.
What is the SMILES notation for tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-iminopentanoate?
The canonical SMILES for tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-iminopentanoate is [H]/N=C(\C(=O)OC(C)(C)C)C(CC)c1ncc(-c2ccc(Br)cc2)[nH]1.
What is the InChIKey of tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-iminopentanoate?
The InChIKey is VINZIGVWMBLMIC-HKWRFOASSA-N. The full InChI is InChI=1S/C18H22BrN3O2/c1-5-13(15(20)17(23)24-18(2,3)4)16-21-10-14(22-16)11-6-8-12(19)9-7-11/h6-10,13,20H,5H2,1-4H3,(H,21,22)/b20-15-.
What are the key properties of tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-iminopentanoate?
tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-iminopentanoate has a molecular weight of 392.30 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-iminopentanoate is sourced from PubChem (CID 174671208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).