tert-butyl 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetate

C20H23BrN4O5 — CID 166152012

IUPACtert-butyl 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetate
SMILESCc1nc2c(C(=O)NC3CCC(=O)NC3=O)cc(Br)cc2n1CC(=O)OC(C)(C)C
InChIInChI=1S/C20H23BrN4O5/c1-10-22-17-12(18(28)23-13-5-6-15(26)24-19(13)29)7-11(21)8-14(17)25(10)9-16(27)30-20(2,3)4/h7-8,13H,5-6,9H2,1-4H3,(H,23,28)(H,24,26,29)
InChIKeyRLCTVPIPRITQKL-UHFFFAOYSA-N
MW479.33 g/mol
LogP1.98
Rot. Bonds4

About tert-butyl 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetate

tert-butyl 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetate (PubChem CID 166152012) has the molecular formula C20H23BrN4O5 and a molecular weight of 479.33 g/mol. Its IUPAC name is tert-butyl 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetate
PubChem CID166152012
Molecular FormulaC20H23BrN4O5
Molecular Weight479.33 g/mol
Exact Mass478.09
IUPAC Nametert-butyl 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetate
SMILESCc1nc2c(C(=O)NC3CCC(=O)NC3=O)cc(Br)cc2n1CC(=O)OC(C)(C)C
InChIInChI=1S/C20H23BrN4O5/c1-10-22-17-12(18(28)23-13-5-6-15(26)24-19(13)29)7-11(21)8-14(17)25(10)9-16(27)30-20(2,3)4/h7-8,13H,5-6,9H2,1-4H3,(H,23,28)(H,24,26,29)
InChIKeyRLCTVPIPRITQKL-UHFFFAOYSA-N
XLogP1.98
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[6-chloro-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetate
CID 166152553
2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetic acid
CID 166151719
tert-butyl 2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methyl-6-(phenylmethoxycarbonylamino)benzimidazol-1-yl]acetate
CID 166152366
methyl 2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazole-4-carboxylate
CID 164884368
4-tert-butyl-N-(2,6-dioxopiperidin-3-yl)-2-methoxybenzamide
CID 156551077
N-(2,6-dioxopiperidin-3-yl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 103894268
tert-butyl 7-[[8-[(2,6-dioxopiperidin-3-yl)carbamoyl]quinolin-5-yl]amino]heptanoate
CID 163763783
tert-butyl 2-[3-[(2,7-dioxoazepan-3-yl)carbamoyl]-2-fluorophenoxy]acetate
CID 171843869
tert-butyl 2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperidin-1-yl]acetate
CID 156516068
1-bromo-N-(2,6-dioxopiperidin-3-yl)benzimidazole-4-carboxamide
CID 158971720
tert-butyl 6-chloro-1-[2-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-6-fluoro-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
CID 166152584
tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-formylphenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 178155544

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetate (CID 166152012) is tert-butyl 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetate is Cc1nc2c(C(=O)NC3CCC(=O)NC3=O)cc(Br)cc2n1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetate?
The InChIKey is RLCTVPIPRITQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O5/c1-10-22-17-12(18(28)23-13-5-6-15(26)24-19(13)29)7-11(21)8-14(17)25(10)9-16(27)30-20(2,3)4/h7-8,13H,5-6,9H2,1-4H3,(H,23,28)(H,24,26,29).
What are the key properties of tert-butyl 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetate?
tert-butyl 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetate has a molecular weight of 479.33 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetate is sourced from PubChem (CID 166152012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).