[2-(2-chloroethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone

C16H20ClNO2 — CID 63394188

IUPAC[2-(2-chloroethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
SMILESO=C(c1ccc2c(c1)CCO2)N1CCCCC1CCCl
InChIInChI=1S/C16H20ClNO2/c17-8-6-14-3-1-2-9-18(14)16(19)13-4-5-15-12(11-13)7-10-20-15/h4-5,11,14H,1-3,6-10H2
InChIKeyNQLZGGXOJWQDJC-UHFFFAOYSA-N
MW293.79 g/mol
LogP3.25
Rot. Bonds3

About [2-(2-chloroethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone

[2-(2-chloroethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone (PubChem CID 63394188) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is [2-(2-chloroethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone.

Molecular Properties

Compound Name[2-(2-chloroethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
PubChem CID63394188
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name[2-(2-chloroethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
SMILESO=C(c1ccc2c(c1)CCO2)N1CCCCC1CCCl
InChIInChI=1S/C16H20ClNO2/c17-8-6-14-3-1-2-9-18(14)16(19)13-4-5-15-12(11-13)7-10-20-15/h4-5,11,14H,1-3,6-10H2
InChIKeyNQLZGGXOJWQDJC-UHFFFAOYSA-N
XLogP3.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydro-1-benzofuran-5-yl-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421056
2,3-dihydro-1-benzofuran-5-yl(pyrrolidin-1-yl)methanone
CID 60739558
[2-(2-chloroethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63393532
2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone
CID 93042933
[2-(2-chloroethyl)piperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone
CID 63393830
[4-(2-chloroethoxy)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 82687767
(3-bromophenyl)-[2-(2-chloroethyl)piperidin-1-yl]methanone
CID 63393628
[2-(2-chloroethyl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 55187614
[2-(bromomethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 80659559
1,3-benzodioxol-5-yl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
CID 63396877
[2-(2-hydroxyethyl)piperidin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 60742117
2,3-dihydro-1-benzofuran-5-yl-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51948031

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone?
The IUPAC name of [2-(2-chloroethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone (CID 63394188) is [2-(2-chloroethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone.
What is the SMILES notation for [2-(2-chloroethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone?
The canonical SMILES for [2-(2-chloroethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone is O=C(c1ccc2c(c1)CCO2)N1CCCCC1CCCl.
What is the InChIKey of [2-(2-chloroethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone?
The InChIKey is NQLZGGXOJWQDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2/c17-8-6-14-3-1-2-9-18(14)16(19)13-4-5-15-12(11-13)7-10-20-15/h4-5,11,14H,1-3,6-10H2.
What are the key properties of [2-(2-chloroethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone?
[2-(2-chloroethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone has a molecular weight of 293.79 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone is sourced from PubChem (CID 63394188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).