[1-carbamoyl-4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl] pentanoate

C27H40N2O4 — CID 123928811

IUPAC[1-carbamoyl-4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl] pentanoate
SMILESCCCCC(=O)OC1(C(N)=O)CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1
InChIInChI=1S/C27H40N2O4/c1-2-3-7-25(30)33-27(26(28)31)14-8-20(9-15-27)10-16-29-17-11-21(12-18-29)22-5-4-6-24-23(22)13-19-32-24/h4-6,20-21H,2-3,7-19H2,1H3,(H2,28,31)
InChIKeyVKDHAROFOOKOTI-UHFFFAOYSA-N
MW456.63 g/mol
LogP4.34
Rot. Bonds9

About [1-carbamoyl-4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl] pentanoate

[1-carbamoyl-4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl] pentanoate (PubChem CID 123928811) has the molecular formula C27H40N2O4 and a molecular weight of 456.63 g/mol. Its IUPAC name is [1-carbamoyl-4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl] pentanoate.

Molecular Properties

Compound Name[1-carbamoyl-4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl] pentanoate
PubChem CID123928811
Molecular FormulaC27H40N2O4
Molecular Weight456.63 g/mol
Exact Mass456.30
IUPAC Name[1-carbamoyl-4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl] pentanoate
SMILESCCCCC(=O)OC1(C(N)=O)CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1
InChIInChI=1S/C27H40N2O4/c1-2-3-7-25(30)33-27(26(28)31)14-8-20(9-15-27)10-16-29-17-11-21(12-18-29)22-5-4-6-24-23(22)13-19-32-24/h4-6,20-21H,2-3,7-19H2,1H3,(H2,28,31)
InChIKeyVKDHAROFOOKOTI-UHFFFAOYSA-N
XLogP4.34
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-carbamoyl-4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl] pentanoate?
The IUPAC name of [1-carbamoyl-4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl] pentanoate (CID 123928811) is [1-carbamoyl-4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl] pentanoate.
What is the SMILES notation for [1-carbamoyl-4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl] pentanoate?
The canonical SMILES for [1-carbamoyl-4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl] pentanoate is CCCCC(=O)OC1(C(N)=O)CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1.
What is the InChIKey of [1-carbamoyl-4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl] pentanoate?
The InChIKey is VKDHAROFOOKOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O4/c1-2-3-7-25(30)33-27(26(28)31)14-8-20(9-15-27)10-16-29-17-11-21(12-18-29)22-5-4-6-24-23(22)13-19-32-24/h4-6,20-21H,2-3,7-19H2,1H3,(H2,28,31).
What are the key properties of [1-carbamoyl-4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl] pentanoate?
[1-carbamoyl-4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl] pentanoate has a molecular weight of 456.63 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carbamoyl-4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl] pentanoate is sourced from PubChem (CID 123928811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).