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

C27H42N2O2 — CID 57385427

IUPACN-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1
InChIInChI=1S/C27H42N2O2/c1-27(2,3)19-26(30)28-22-9-7-20(8-10-22)11-15-29-16-12-21(13-17-29)23-5-4-6-25-24(23)14-18-31-25/h4-6,20-22H,7-19H2,1-3H3,(H,28,30)
InChIKeySUBVUQDWHHIJCY-UHFFFAOYSA-N
MW426.65 g/mol
LogP5.30
Rot. Bonds6

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

N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3-dimethylbutanamide (PubChem CID 57385427) has the molecular formula C27H42N2O2 and a molecular weight of 426.65 g/mol. Its IUPAC name is N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3-dimethylbutanamide
PubChem CID57385427
Molecular FormulaC27H42N2O2
Molecular Weight426.65 g/mol
Exact Mass426.32
IUPAC NameN-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1
InChIInChI=1S/C27H42N2O2/c1-27(2,3)19-26(30)28-22-9-7-20(8-10-22)11-15-29-16-12-21(13-17-29)23-5-4-6-25-24(23)14-18-31-25/h4-6,20-22H,7-19H2,1-3H3,(H,28,30)
InChIKeySUBVUQDWHHIJCY-UHFFFAOYSA-N
XLogP5.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.65
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3-dimethylbutanamide (CID 57385427) is N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=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]-3,3-dimethylbutanamide?
The InChIKey is SUBVUQDWHHIJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O2/c1-27(2,3)19-26(30)28-22-9-7-20(8-10-22)11-15-29-16-12-21(13-17-29)23-5-4-6-25-24(23)14-18-31-25/h4-6,20-22H,7-19H2,1-3H3,(H,28,30).
What are the key properties of N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3-dimethylbutanamide?
N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3-dimethylbutanamide has a molecular weight of 426.65 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 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]-3,3-dimethylbutanamide is sourced from PubChem (CID 57385427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).