tert-butyl N-[4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate

C27H33BrN4O3 — CID 77190867

IUPACtert-butyl N-[4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1)Cc1ccc(Br)cc1
InChIInChI=1S/C27H33BrN4O3/c1-27(2,3)35-26(34)29-21(15-18-10-12-20(28)13-11-18)16-24(33)32-14-6-7-19(17-32)25-30-22-8-4-5-9-23(22)31-25/h4-5,8-13,19,21H,6-7,14-17H2,1-3H3,(H,29,34)(H,30,31)
InChIKeyRNSGCILJXWLQHI-UHFFFAOYSA-N
MW541.49 g/mol
LogP5.56
Rot. Bonds6

About tert-butyl N-[4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate

tert-butyl N-[4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate (PubChem CID 77190867) has the molecular formula C27H33BrN4O3 and a molecular weight of 541.49 g/mol. Its IUPAC name is tert-butyl N-[4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate
PubChem CID77190867
Molecular FormulaC27H33BrN4O3
Molecular Weight541.49 g/mol
Exact Mass540.17
IUPAC Nametert-butyl N-[4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1)Cc1ccc(Br)cc1
InChIInChI=1S/C27H33BrN4O3/c1-27(2,3)35-26(34)29-21(15-18-10-12-20(28)13-11-18)16-24(33)32-14-6-7-19(17-32)25-30-22-8-4-5-9-23(22)31-25/h4-5,8-13,19,21H,6-7,14-17H2,1-3H3,(H,29,34)(H,30,31)
InChIKeyRNSGCILJXWLQHI-UHFFFAOYSA-N
XLogP5.56
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.49
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1H-benzimidazol-2-yl)ethyl]-3-bromobenzamide
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CID 25116079
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-bromobenzamide
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1-[4-(1H-Benzoimidazol-2-yl)-piperidin-1-yl]-2-phenyl-ethanone
CID 645266
N-{1-[2-(1H-Benzoimidazol-2-yl)-ethylcarbamoyl]-2-methyl-propenyl}-2-bromo-benzamide
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4-(4-bromophenyl)-N,N-diethyl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
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(S)-N-(1-(5-(4-bromophenyl)-1H-imidazol-2-yl)-7-oxooctyl)-1-methylpiperidine-4-carboxamide
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N-[4-(1H-benzimidazol-2-yl)phenyl]-1-propan-2-ylpiperidine-3-carboxamide
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tert-Butyl{(2S)-3-(Biphenyl-4-yl)-1-oxo-1-[(2S)-2-(4-phenyl-1H-imidazol-2-yl)pyrrolidin-1-yl]propan-2-yl}carbamate
CID 52942396
methyl 5-[3-(1H-benzimidazol-2-yl)propyl-methylamino]-2-(4-bromophenyl)-5-oxo-2-propan-2-ylpentanoate
CID 76332364
tert-butyl 4-[3-(1H-benzimidazol-2-ylamino)propylcarbamoyl]piperidine-1-carboxylate
CID 122179075
(1R,2R,3R,4S)-2-N-[3-(1H-benzimidazol-2-yl)propyl]-3-N-[(4-bromophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67496425

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate (CID 77190867) is tert-butyl N-[4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1)Cc1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate?
The InChIKey is RNSGCILJXWLQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrN4O3/c1-27(2,3)35-26(34)29-21(15-18-10-12-20(28)13-11-18)16-24(33)32-14-6-7-19(17-32)25-30-22-8-4-5-9-23(22)31-25/h4-5,8-13,19,21H,6-7,14-17H2,1-3H3,(H,29,34)(H,30,31).
What are the key properties of tert-butyl N-[4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate?
tert-butyl N-[4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate has a molecular weight of 541.49 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 77190867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).