cyclohexylmethyl 3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-carboxylate

C22H29NO4 — CID 71462405

IUPACcyclohexylmethyl 3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC2CCCCC2)oc2cccc(OC3CCNCC3)c12
InChIInChI=1S/C22H29NO4/c1-15-20-18(26-17-10-12-23-13-11-17)8-5-9-19(20)27-21(15)22(24)25-14-16-6-3-2-4-7-16/h5,8-9,16-17,23H,2-4,6-7,10-14H2,1H3
InChIKeyKHHGBFWWVVMNTJ-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.61
Rot. Bonds5

About cyclohexylmethyl 3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-carboxylate

cyclohexylmethyl 3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-carboxylate (PubChem CID 71462405) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is cyclohexylmethyl 3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-carboxylate
PubChem CID71462405
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Namecyclohexylmethyl 3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC2CCCCC2)oc2cccc(OC3CCNCC3)c12
InChIInChI=1S/C22H29NO4/c1-15-20-18(26-17-10-12-23-13-11-17)8-5-9-19(20)27-21(15)22(24)25-14-16-6-3-2-4-7-16/h5,8-9,16-17,23H,2-4,6-7,10-14H2,1H3
InChIKeyKHHGBFWWVVMNTJ-UHFFFAOYSA-N
XLogP4.61
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-carboxylate?
The IUPAC name of cyclohexylmethyl 3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-carboxylate (CID 71462405) is cyclohexylmethyl 3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-carboxylate.
What is the SMILES notation for cyclohexylmethyl 3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-carboxylate?
The canonical SMILES for cyclohexylmethyl 3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC2CCCCC2)oc2cccc(OC3CCNCC3)c12.
What is the InChIKey of cyclohexylmethyl 3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-carboxylate?
The InChIKey is KHHGBFWWVVMNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c1-15-20-18(26-17-10-12-23-13-11-17)8-5-9-19(20)27-21(15)22(24)25-14-16-6-3-2-4-7-16/h5,8-9,16-17,23H,2-4,6-7,10-14H2,1H3.
What are the key properties of cyclohexylmethyl 3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-carboxylate?
cyclohexylmethyl 3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-carboxylate is sourced from PubChem (CID 71462405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).