methyl 3-cyano-2-(cyclohexylamino)-1-benzofuran-5-carboxylate

C17H18N2O3 — CID 135032310

IUPACmethyl 3-cyano-2-(cyclohexylamino)-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2oc(NC3CCCCC3)c(C#N)c2c1
InChIInChI=1S/C17H18N2O3/c1-21-17(20)11-7-8-15-13(9-11)14(10-18)16(22-15)19-12-5-3-2-4-6-12/h7-9,12,19H,2-6H2,1H3
InChIKeyTVZSLIRYDZWXRT-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.84
Rot. Bonds3

About methyl 3-cyano-2-(cyclohexylamino)-1-benzofuran-5-carboxylate

methyl 3-cyano-2-(cyclohexylamino)-1-benzofuran-5-carboxylate (PubChem CID 135032310) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl 3-cyano-2-(cyclohexylamino)-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyano-2-(cyclohexylamino)-1-benzofuran-5-carboxylate
PubChem CID135032310
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Namemethyl 3-cyano-2-(cyclohexylamino)-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2oc(NC3CCCCC3)c(C#N)c2c1
InChIInChI=1S/C17H18N2O3/c1-21-17(20)11-7-8-15-13(9-11)14(10-18)16(22-15)19-12-5-3-2-4-6-12/h7-9,12,19H,2-6H2,1H3
InChIKeyTVZSLIRYDZWXRT-UHFFFAOYSA-N
XLogP3.84
TPSA75.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[bis[(4-methylphenyl)methyl]amino]-3-cyano-1-benzofuran-5-carboxylate
CID 135032315
methyl 4-(cyclopentylamino)-3-methylbenzoate
CID 43730521
methyl dibenzofuran-2-carboxylate
CID 3702628
methyl 3-cyano-1H-indole-5-carboxylate
CID 19603726
methyl 4-hydroxy-2-oxochromene-6-carboxylate
CID 54690204
methyl 6-(cyclopentylamino)pyridine-3-carboxylate
CID 154654018
ethane;methyl 4-cyclopentyloxy-3-methoxybenzoate
CID 144796199
methyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate
CID 112856307
methyl 3-cyclopropyl-1,2-benzoxazole-5-carboxylate
CID 156503323
methyl 4-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoate
CID 126120765
methyl 3-methyl-4-(oxepan-4-ylamino)benzoate
CID 65081947
1-O-cyclohexyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
CID 170164863

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-(cyclohexylamino)-1-benzofuran-5-carboxylate?
The IUPAC name of methyl 3-cyano-2-(cyclohexylamino)-1-benzofuran-5-carboxylate (CID 135032310) is methyl 3-cyano-2-(cyclohexylamino)-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 3-cyano-2-(cyclohexylamino)-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl 3-cyano-2-(cyclohexylamino)-1-benzofuran-5-carboxylate is COC(=O)c1ccc2oc(NC3CCCCC3)c(C#N)c2c1.
What is the InChIKey of methyl 3-cyano-2-(cyclohexylamino)-1-benzofuran-5-carboxylate?
The InChIKey is TVZSLIRYDZWXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-21-17(20)11-7-8-15-13(9-11)14(10-18)16(22-15)19-12-5-3-2-4-6-12/h7-9,12,19H,2-6H2,1H3.
What are the key properties of methyl 3-cyano-2-(cyclohexylamino)-1-benzofuran-5-carboxylate?
methyl 3-cyano-2-(cyclohexylamino)-1-benzofuran-5-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-2-(cyclohexylamino)-1-benzofuran-5-carboxylate is sourced from PubChem (CID 135032310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).