tert-butyl N-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]butyl]carbamate

C18H24BrN3O2 — CID 91372126

IUPACtert-butyl N-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCc1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C18H24BrN3O2/c1-18(2,3)24-17(23)20-11-5-4-6-16-21-12-15(22-16)13-7-9-14(19)10-8-13/h7-10,12H,4-6,11H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyWBBRWEMDHSCLDX-UHFFFAOYSA-N
MW394.31 g/mol
LogP4.69
Rot. Bonds6

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

tert-butyl N-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]butyl]carbamate (PubChem CID 91372126) has the molecular formula C18H24BrN3O2 and a molecular weight of 394.31 g/mol. Its IUPAC name is tert-butyl N-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]butyl]carbamate
PubChem CID91372126
Molecular FormulaC18H24BrN3O2
Molecular Weight394.31 g/mol
Exact Mass393.11
IUPAC Nametert-butyl N-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCc1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C18H24BrN3O2/c1-18(2,3)24-17(23)20-11-5-4-6-16-21-12-15(22-16)13-7-9-14(19)10-8-13/h7-10,12H,4-6,11H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyWBBRWEMDHSCLDX-UHFFFAOYSA-N
XLogP4.69
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[5-(3,5-dimethylphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 102970592
tert-butyl N-[[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methyl]carbamate
CID 102970557
tert-butyl N-[(1R)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 59347645
[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazol-5-yl]phenyl]carbamic acid
CID 141211064
tert-butyl N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-N-propylcarbamate
CID 123310590
tert-butyl N-[3-[[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886899
tert-butyl N-[5-(7-bromo-4-oxo-3H-quinazolin-2-yl)pentyl]carbamate
CID 178029382
tert-butyl N-[2-(2-butyl-1H-imidazol-5-yl)ethyl]carbamate
CID 22414662
tert-butyl N-[2-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 71279113
[5-(4-bromophenyl)-1H-imidazol-2-yl]methylurea
CID 143516652
acetylene;1-bromo-4-methylbenzene;tert-butyl N-(3-chloropropyl)carbamate;ethane
CID 143297338
benzyl N-[2-[5-(4-tert-butylphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 10270952

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]butyl]carbamate (CID 91372126) is tert-butyl N-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]butyl]carbamate is CC(C)(C)OC(=O)NCCCCc1ncc(-c2ccc(Br)cc2)[nH]1.
What is the InChIKey of tert-butyl N-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]butyl]carbamate?
The InChIKey is WBBRWEMDHSCLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O2/c1-18(2,3)24-17(23)20-11-5-4-6-16-21-12-15(22-16)13-7-9-14(19)10-8-13/h7-10,12H,4-6,11H2,1-3H3,(H,20,23)(H,21,22).
What are the key properties of tert-butyl N-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]butyl]carbamate?
tert-butyl N-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]butyl]carbamate has a molecular weight of 394.31 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]butyl]carbamate is sourced from PubChem (CID 91372126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).