tert-butyl 4-[3-(3-bromopropyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate

C20H28BrN3O3 — CID 71650694

IUPACtert-butyl 4-[3-(3-bromopropyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(=O)n(CCCBr)c3ccccc32)CC1
InChIInChI=1S/C20H28BrN3O3/c1-20(2,3)27-19(26)22-13-9-15(10-14-22)24-17-8-5-4-7-16(17)23(18(24)25)12-6-11-21/h4-5,7-8,15H,6,9-14H2,1-3H3
InChIKeyBDIZDNIBVFPUFT-UHFFFAOYSA-N
MW438.37 g/mol
LogP4.16
Rot. Bonds4

About tert-butyl 4-[3-(3-bromopropyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(3-bromopropyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate (PubChem CID 71650694) has the molecular formula C20H28BrN3O3 and a molecular weight of 438.37 g/mol. Its IUPAC name is tert-butyl 4-[3-(3-bromopropyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(3-bromopropyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
PubChem CID71650694
Molecular FormulaC20H28BrN3O3
Molecular Weight438.37 g/mol
Exact Mass437.13
IUPAC Nametert-butyl 4-[3-(3-bromopropyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(=O)n(CCCBr)c3ccccc32)CC1
InChIInChI=1S/C20H28BrN3O3/c1-20(2,3)27-19(26)22-13-9-15(10-14-22)24-17-8-5-4-7-16(17)23(18(24)25)12-6-11-21/h4-5,7-8,15H,6,9-14H2,1-3H3
InChIKeyBDIZDNIBVFPUFT-UHFFFAOYSA-N
XLogP4.16
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[3-[4-(2-chlorophenyl)butyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
CID 174224744
amino 4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 142929776
tert-butyl 4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 125461639
[(2S)-2-(dibenzylamino)-3-phenylpropyl] 4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
CID 87567835
tert-butyl 4-(3-oxo-2H-indazol-1-yl)piperidine-1-carboxylate
CID 155248638
tert-butyl 4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)azepane-1-carboxylate
CID 155679472
tert-butyl 4-(1,6-dimethyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidine-1-carboxylate
CID 163381687
tert-butyl 4-(4-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 155760884
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
[(2S)-2-(dibenzylamino)propyl] 4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidine-1-carboxylate
CID 25191964
tert-butyl 4-[[4-(4-bromo-2-methylindol-1-yl)piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 176561949
tert-butyl 4-[2-(pyridine-3-carbonylamino)benzimidazol-1-yl]piperidine-1-carboxylate
CID 90045488

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(3-bromopropyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(3-bromopropyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate (CID 71650694) is tert-butyl 4-[3-(3-bromopropyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(3-bromopropyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(3-bromopropyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2c(=O)n(CCCBr)c3ccccc32)CC1.
What is the InChIKey of tert-butyl 4-[3-(3-bromopropyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is BDIZDNIBVFPUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN3O3/c1-20(2,3)27-19(26)22-13-9-15(10-14-22)24-17-8-5-4-7-16(17)23(18(24)25)12-6-11-21/h4-5,7-8,15H,6,9-14H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(3-bromopropyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(3-bromopropyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 438.37 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(3-bromopropyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71650694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).