methyl 1-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclohexane-1-carboxylate

C17H18BrNO4 — CID 38939482

IUPACmethyl 1-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2cc3cccc(Br)c3o2)CCCCC1
InChIInChI=1S/C17H18BrNO4/c1-22-16(21)17(8-3-2-4-9-17)19-15(20)13-10-11-6-5-7-12(18)14(11)23-13/h5-7,10H,2-4,8-9H2,1H3,(H,19,20)
InChIKeyZSRMHHRUFJGIBF-UHFFFAOYSA-N
MW380.24 g/mol
LogP3.80
Rot. Bonds3

About methyl 1-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclohexane-1-carboxylate

methyl 1-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclohexane-1-carboxylate (PubChem CID 38939482) has the molecular formula C17H18BrNO4 and a molecular weight of 380.24 g/mol. Its IUPAC name is methyl 1-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclohexane-1-carboxylate
PubChem CID38939482
Molecular FormulaC17H18BrNO4
Molecular Weight380.24 g/mol
Exact Mass379.04
IUPAC Namemethyl 1-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2cc3cccc(Br)c3o2)CCCCC1
InChIInChI=1S/C17H18BrNO4/c1-22-16(21)17(8-3-2-4-9-17)19-15(20)13-10-11-6-5-7-12(18)14(11)23-13/h5-7,10H,2-4,8-9H2,1H3,(H,19,20)
InChIKeyZSRMHHRUFJGIBF-UHFFFAOYSA-N
XLogP3.80
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 61218012
7-bromo-N-(3-methylpyrrolidin-3-yl)-1-benzofuran-2-carboxamide
CID 107422643
7-bromo-N-cyclopentyloxy-1-benzofuran-2-carboxamide
CID 83202941
N-(4-acetamidophenyl)-7-bromo-1-benzofuran-2-carboxamide
CID 39705718
7-bromo-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide
CID 39710609
7-bromo-N-[2-(2-methoxyethylamino)ethyl]-1-benzofuran-2-carboxamide
CID 82993657
methyl 1-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]cyclopentane-1-carboxylate
CID 55775432
7-bromo-N-(4-methylcyclohexyl)-1-benzofuran-2-carboxamide
CID 38911138
methyl 1-[(2-aminobenzoyl)amino]cyclohexane-1-carboxylate
CID 139798702
7-bromo-N-[(2-methoxyphenyl)methyl]-1-benzofuran-2-carboxamide
CID 39709859
methyl 3-[(7-bromo-1-benzofuran-2-carbonyl)amino]thiophene-2-carboxylate
CID 38928922
7-bromo-1-benzofuran-2-carboxamide
CID 47331810

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclohexane-1-carboxylate (CID 38939482) is methyl 1-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)c2cc3cccc(Br)c3o2)CCCCC1.
What is the InChIKey of methyl 1-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclohexane-1-carboxylate?
The InChIKey is ZSRMHHRUFJGIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4/c1-22-16(21)17(8-3-2-4-9-17)19-15(20)13-10-11-6-5-7-12(18)14(11)23-13/h5-7,10H,2-4,8-9H2,1H3,(H,19,20).
What are the key properties of methyl 1-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclohexane-1-carboxylate?
methyl 1-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclohexane-1-carboxylate has a molecular weight of 380.24 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 38939482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).