2-methylpropyl 4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]piperidine-1-carboxylate

C20H24BrN3O5 — CID 68985316

IUPAC2-methylpropyl 4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(C(=O)Nc2c(C(N)=O)oc3ccc(Br)cc23)CC1
InChIInChI=1S/C20H24BrN3O5/c1-11(2)10-28-20(27)24-7-5-12(6-8-24)19(26)23-16-14-9-13(21)3-4-15(14)29-17(16)18(22)25/h3-4,9,11-12H,5-8,10H2,1-2H3,(H2,22,25)(H,23,26)
InChIKeyOMBDTECSMFTKLQ-UHFFFAOYSA-N
MW466.33 g/mol
LogP3.74
Rot. Bonds5

About 2-methylpropyl 4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]piperidine-1-carboxylate

2-methylpropyl 4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]piperidine-1-carboxylate (PubChem CID 68985316) has the molecular formula C20H24BrN3O5 and a molecular weight of 466.33 g/mol. Its IUPAC name is 2-methylpropyl 4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]piperidine-1-carboxylate
PubChem CID68985316
Molecular FormulaC20H24BrN3O5
Molecular Weight466.33 g/mol
Exact Mass465.09
IUPAC Name2-methylpropyl 4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(C(=O)Nc2c(C(N)=O)oc3ccc(Br)cc23)CC1
InChIInChI=1S/C20H24BrN3O5/c1-11(2)10-28-20(27)24-7-5-12(6-8-24)19(26)23-16-14-9-13(21)3-4-15(14)29-17(16)18(22)25/h3-4,9,11-12H,5-8,10H2,1-2H3,(H2,22,25)(H,23,26)
InChIKeyOMBDTECSMFTKLQ-UHFFFAOYSA-N
XLogP3.74
TPSA114.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]piperidine-1-carboxylate (CID 68985316) is 2-methylpropyl 4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]piperidine-1-carboxylate is CC(C)COC(=O)N1CCC(C(=O)Nc2c(C(N)=O)oc3ccc(Br)cc23)CC1.
What is the InChIKey of 2-methylpropyl 4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is OMBDTECSMFTKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O5/c1-11(2)10-28-20(27)24-7-5-12(6-8-24)19(26)23-16-14-9-13(21)3-4-15(14)29-17(16)18(22)25/h3-4,9,11-12H,5-8,10H2,1-2H3,(H2,22,25)(H,23,26).
What are the key properties of 2-methylpropyl 4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]piperidine-1-carboxylate?
2-methylpropyl 4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 466.33 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 68985316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).