1-[4-(2-hydroxyethyl)piperidin-1-yl]-3-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]propan-1-one

C29H39NO3 — CID 110167514

IUPAC1-[4-(2-hydroxyethyl)piperidin-1-yl]-3-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]propan-1-one
SMILESCC(C)c1ccc(CC2(C)Cc3cc(CCC(=O)N4CCC(CCO)CC4)ccc3O2)cc1
InChIInChI=1S/C29H39NO3/c1-21(2)25-8-4-24(5-9-25)19-29(3)20-26-18-23(6-10-27(26)33-29)7-11-28(32)30-15-12-22(13-16-30)14-17-31/h4-6,8-10,18,21-22,31H,7,11-17,19-20H2,1-3H3
InChIKeyNJRVTBKNZPWBJH-UHFFFAOYSA-N
MW449.64 g/mol
LogP5.30
Rot. Bonds8

About 1-[4-(2-hydroxyethyl)piperidin-1-yl]-3-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]propan-1-one

1-[4-(2-hydroxyethyl)piperidin-1-yl]-3-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]propan-1-one (PubChem CID 110167514) has the molecular formula C29H39NO3 and a molecular weight of 449.64 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethyl)piperidin-1-yl]-3-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2-hydroxyethyl)piperidin-1-yl]-3-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]propan-1-one
PubChem CID110167514
Molecular FormulaC29H39NO3
Molecular Weight449.64 g/mol
Exact Mass449.29
IUPAC Name1-[4-(2-hydroxyethyl)piperidin-1-yl]-3-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]propan-1-one
SMILESCC(C)c1ccc(CC2(C)Cc3cc(CCC(=O)N4CCC(CCO)CC4)ccc3O2)cc1
InChIInChI=1S/C29H39NO3/c1-21(2)25-8-4-24(5-9-25)19-29(3)20-26-18-23(6-10-27(26)33-29)7-11-28(32)30-15-12-22(13-16-30)14-17-31/h4-6,8-10,18,21-22,31H,7,11-17,19-20H2,1-3H3
InChIKeyNJRVTBKNZPWBJH-UHFFFAOYSA-N
XLogP5.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethyl)piperidin-1-yl]-3-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]propan-1-one?
The IUPAC name of 1-[4-(2-hydroxyethyl)piperidin-1-yl]-3-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]propan-1-one (CID 110167514) is 1-[4-(2-hydroxyethyl)piperidin-1-yl]-3-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]propan-1-one.
What is the SMILES notation for 1-[4-(2-hydroxyethyl)piperidin-1-yl]-3-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]propan-1-one?
The canonical SMILES for 1-[4-(2-hydroxyethyl)piperidin-1-yl]-3-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]propan-1-one is CC(C)c1ccc(CC2(C)Cc3cc(CCC(=O)N4CCC(CCO)CC4)ccc3O2)cc1.
What is the InChIKey of 1-[4-(2-hydroxyethyl)piperidin-1-yl]-3-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]propan-1-one?
The InChIKey is NJRVTBKNZPWBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO3/c1-21(2)25-8-4-24(5-9-25)19-29(3)20-26-18-23(6-10-27(26)33-29)7-11-28(32)30-15-12-22(13-16-30)14-17-31/h4-6,8-10,18,21-22,31H,7,11-17,19-20H2,1-3H3.
What are the key properties of 1-[4-(2-hydroxyethyl)piperidin-1-yl]-3-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]propan-1-one?
1-[4-(2-hydroxyethyl)piperidin-1-yl]-3-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]propan-1-one has a molecular weight of 449.64 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethyl)piperidin-1-yl]-3-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]propan-1-one is sourced from PubChem (CID 110167514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).