N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylbutanediamide

C27H41N3O3 — CID 57385674

IUPACN-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylbutanediamide
SMILESCN(C)C(=O)CCC(=O)NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1
InChIInChI=1S/C27H41N3O3/c1-29(2)27(32)11-10-26(31)28-22-8-6-20(7-9-22)12-16-30-17-13-21(14-18-30)23-4-3-5-25-24(23)15-19-33-25/h3-5,20-22H,6-19H2,1-2H3,(H,28,31)
InChIKeyGXRRIZYXGPLXKK-UHFFFAOYSA-N
MW455.64 g/mol
LogP3.73
Rot. Bonds8

About N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylbutanediamide

N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylbutanediamide (PubChem CID 57385674) has the molecular formula C27H41N3O3 and a molecular weight of 455.64 g/mol. Its IUPAC name is N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylbutanediamide.

Molecular Properties

Compound NameN-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylbutanediamide
PubChem CID57385674
Molecular FormulaC27H41N3O3
Molecular Weight455.64 g/mol
Exact Mass455.31
IUPAC NameN-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylbutanediamide
SMILESCN(C)C(=O)CCC(=O)NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1
InChIInChI=1S/C27H41N3O3/c1-29(2)27(32)11-10-26(31)28-22-8-6-20(7-9-22)12-16-30-17-13-21(14-18-30)23-4-3-5-25-24(23)15-19-33-25/h3-5,20-22H,6-19H2,1-2H3,(H,28,31)
InChIKeyGXRRIZYXGPLXKK-UHFFFAOYSA-N
XLogP3.73
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.64
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylbutanediamide?
The IUPAC name of N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylbutanediamide (CID 57385674) is N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylbutanediamide.
What is the SMILES notation for N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylbutanediamide?
The canonical SMILES for N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylbutanediamide is CN(C)C(=O)CCC(=O)NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1.
What is the InChIKey of N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylbutanediamide?
The InChIKey is GXRRIZYXGPLXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O3/c1-29(2)27(32)11-10-26(31)28-22-8-6-20(7-9-22)12-16-30-17-13-21(14-18-30)23-4-3-5-25-24(23)15-19-33-25/h3-5,20-22H,6-19H2,1-2H3,(H,28,31).
What are the key properties of N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylbutanediamide?
N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylbutanediamide has a molecular weight of 455.64 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylbutanediamide is sourced from PubChem (CID 57385674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).