1-[1-benzofuran-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid

C17H19NO4 — CID 120539512

IUPAC1-[1-benzofuran-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)c1coc2ccccc12)C1(C(=O)O)CCCCC1
InChIInChI=1S/C17H19NO4/c1-18(17(16(20)21)9-5-2-6-10-17)15(19)13-11-22-14-8-4-3-7-12(13)14/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,20,21)
InChIKeyWBKCAPPPVUJBAN-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.29
Rot. Bonds3

About 1-[1-benzofuran-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid

1-[1-benzofuran-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 120539512) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-[1-benzofuran-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[1-benzofuran-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid
PubChem CID120539512
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name1-[1-benzofuran-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)c1coc2ccccc12)C1(C(=O)O)CCCCC1
InChIInChI=1S/C17H19NO4/c1-18(17(16(20)21)9-5-2-6-10-17)15(19)13-11-22-14-8-4-3-7-12(13)14/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,20,21)
InChIKeyWBKCAPPPVUJBAN-UHFFFAOYSA-N
XLogP3.29
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-benzothiophene-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 120540233
N-[(1-hydroxycyclopentyl)methyl]-N-methyl-1-benzofuran-3-carboxamide
CID 115760134
1-[(2-iodobenzoyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120539755
1-[(2-cyclopropylquinoline-4-carbonyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120539985
1-[furan-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 120540079
1-benzofuran-3-yl-(1-methylcyclopropyl)methanone
CID 164656337
1-[(4-iodobenzoyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120539598
1-[[6-(furan-2-yl)-2-methylpyridine-3-carbonyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120539861
2-[1-[(1-benzofuran-3-carbonylamino)methyl]cyclobutyl]acetic acid
CID 81165190
2-[1-benzofuran-3-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103802927
N',N'-dimethyl-1-benzofuran-3-carbohydrazide
CID 116848024
N-methyl-N-(piperidin-3-ylmethyl)-1-benzofuran-3-carboxamide
CID 106627688

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzofuran-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[1-benzofuran-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid (CID 120539512) is 1-[1-benzofuran-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[1-benzofuran-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[1-benzofuran-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid is CN(C(=O)c1coc2ccccc12)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[1-benzofuran-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is WBKCAPPPVUJBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-18(17(16(20)21)9-5-2-6-10-17)15(19)13-11-22-14-8-4-3-7-12(13)14/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,20,21).
What are the key properties of 1-[1-benzofuran-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid?
1-[1-benzofuran-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzofuran-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120539512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).