2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]ethanone

C18H22ClNO4 — CID 137339572

IUPAC2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]ethanone
SMILESCc1cc2occ(CC(=O)N3CCC(C(O)CO)CC3)c2cc1Cl
InChIInChI=1S/C18H22ClNO4/c1-11-6-17-14(8-15(11)19)13(10-24-17)7-18(23)20-4-2-12(3-5-20)16(22)9-21/h6,8,10,12,16,21-22H,2-5,7,9H2,1H3
InChIKeyVTPZQWDAIMASEI-UHFFFAOYSA-N
MW351.83 g/mol
LogP2.53
Rot. Bonds4

About 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]ethanone

2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]ethanone (PubChem CID 137339572) has the molecular formula C18H22ClNO4 and a molecular weight of 351.83 g/mol. Its IUPAC name is 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]ethanone
PubChem CID137339572
Molecular FormulaC18H22ClNO4
Molecular Weight351.83 g/mol
Exact Mass351.12
IUPAC Name2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]ethanone
SMILESCc1cc2occ(CC(=O)N3CCC(C(O)CO)CC3)c2cc1Cl
InChIInChI=1S/C18H22ClNO4/c1-11-6-17-14(8-15(11)19)13(10-24-17)7-18(23)20-4-2-12(3-5-20)16(22)9-21/h6,8,10,12,16,21-22H,2-5,7,9H2,1H3
InChIKeyVTPZQWDAIMASEI-UHFFFAOYSA-N
XLogP2.53
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)ethanone
CID 119058538
2-(5,6-dimethyl-1-benzofuran-3-yl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 51152741
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)ethanone
CID 119518463
2-(5,6-dimethyl-1-benzofuran-3-yl)-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 55339010
N-[(2R)-butan-2-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamide
CID 7393915
2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N,N-dimethylacetamide
CID 2986395
2-(5,6-dimethyl-1-benzofuran-3-yl)-1-(3-methylpiperazin-1-yl)ethanone
CID 119576743
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone
CID 55566568
2-(6-methyl-1-benzofuran-3-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 18872267
N-(5-chloro-2-pyridinyl)-1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]piperidine-4-carboxamide
CID 55813157
2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 18871990
1-(4-methylidenepiperidin-1-yl)-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone
CID 56537953

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]ethanone (CID 137339572) is 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]ethanone is Cc1cc2occ(CC(=O)N3CCC(C(O)CO)CC3)c2cc1Cl.
What is the InChIKey of 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]ethanone?
The InChIKey is VTPZQWDAIMASEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO4/c1-11-6-17-14(8-15(11)19)13(10-24-17)7-18(23)20-4-2-12(3-5-20)16(22)9-21/h6,8,10,12,16,21-22H,2-5,7,9H2,1H3.
What are the key properties of 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]ethanone?
2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]ethanone has a molecular weight of 351.83 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 137339572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).