2-methylpropyl N-[[3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]methyl]carbamate

C22H22BrN3O5 — CID 68982228

IUPAC2-methylpropyl N-[[3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)COC(=O)NCc1cccc(C(=O)Nc2c(C(N)=O)oc3ccc(Br)cc23)c1
InChIInChI=1S/C22H22BrN3O5/c1-12(2)11-30-22(29)25-10-13-4-3-5-14(8-13)21(28)26-18-16-9-15(23)6-7-17(16)31-19(18)20(24)27/h3-9,12H,10-11H2,1-2H3,(H2,24,27)(H,25,29)(H,26,28)
InChIKeyZQRSJNFXFHTCBA-UHFFFAOYSA-N
MW488.34 g/mol
LogP4.43
Rot. Bonds7

About 2-methylpropyl N-[[3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]methyl]carbamate

2-methylpropyl N-[[3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]methyl]carbamate (PubChem CID 68982228) has the molecular formula C22H22BrN3O5 and a molecular weight of 488.34 g/mol. Its IUPAC name is 2-methylpropyl N-[[3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[[3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]methyl]carbamate
PubChem CID68982228
Molecular FormulaC22H22BrN3O5
Molecular Weight488.34 g/mol
Exact Mass487.07
IUPAC Name2-methylpropyl N-[[3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)COC(=O)NCc1cccc(C(=O)Nc2c(C(N)=O)oc3ccc(Br)cc23)c1
InChIInChI=1S/C22H22BrN3O5/c1-12(2)11-30-22(29)25-10-13-4-3-5-14(8-13)21(28)26-18-16-9-15(23)6-7-17(16)31-19(18)20(24)27/h3-9,12H,10-11H2,1-2H3,(H2,24,27)(H,25,29)(H,26,28)
InChIKeyZQRSJNFXFHTCBA-UHFFFAOYSA-N
XLogP4.43
TPSA123.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.34
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-methylpropyl N-[[3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

2-methylpropyl N-[(3-bromophenyl)methyl]carbamate
CID 55029076
2-methylpropyl 3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]azetidine-1-carboxylate
CID 68983682
2-methylpropyl 4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]piperidine-1-carboxylate
CID 68985316
5-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 55798246
5-bromo-3-methyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 55709892
N-[2-[(Z)-C-aminocarbonohydrazonoyl]-5-bromo-1-benzofuran-3-yl]benzamide
CID 177442673
N-[2-(4-bromobenzoyl)-1-benzofuran-3-yl]-4-(2-methylpropoxy)benzamide
CID 4092513
5-bromo-3-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 60557641
3-benzamido-5-chloro-1-benzofuran-2-carboxamide
CID 19661939
ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate
CID 757717
3-[[2-(3-bromophenoxy)acetyl]amino]-1-benzofuran-2-carboxamide
CID 17409563
3-bromo-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]benzamide
CID 76932708

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[[3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of 2-methylpropyl N-[[3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]methyl]carbamate (CID 68982228) is 2-methylpropyl N-[[3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[[3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[[3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]methyl]carbamate is CC(C)COC(=O)NCc1cccc(C(=O)Nc2c(C(N)=O)oc3ccc(Br)cc23)c1.
What is the InChIKey of 2-methylpropyl N-[[3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]methyl]carbamate?
The InChIKey is ZQRSJNFXFHTCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O5/c1-12(2)11-30-22(29)25-10-13-4-3-5-14(8-13)21(28)26-18-16-9-15(23)6-7-17(16)31-19(18)20(24)27/h3-9,12H,10-11H2,1-2H3,(H2,24,27)(H,25,29)(H,26,28).
What are the key properties of 2-methylpropyl N-[[3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]methyl]carbamate?
2-methylpropyl N-[[3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]methyl]carbamate has a molecular weight of 488.34 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[[3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 68982228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).