[4-(2-chloroethoxy)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone

C16H20ClNO3 — CID 82687767

IUPAC[4-(2-chloroethoxy)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
SMILESO=C(c1ccc2c(c1)CCO2)N1CCC(OCCCl)CC1
InChIInChI=1S/C16H20ClNO3/c17-6-10-20-14-3-7-18(8-4-14)16(19)13-1-2-15-12(11-13)5-9-21-15/h1-2,11,14H,3-10H2
InChIKeyCXYAIFKYQMVRSS-UHFFFAOYSA-N
MW309.79 g/mol
LogP2.48
Rot. Bonds4

About [4-(2-chloroethoxy)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone

[4-(2-chloroethoxy)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone (PubChem CID 82687767) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is [4-(2-chloroethoxy)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone.

Molecular Properties

Compound Name[4-(2-chloroethoxy)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
PubChem CID82687767
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name[4-(2-chloroethoxy)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
SMILESO=C(c1ccc2c(c1)CCO2)N1CCC(OCCCl)CC1
InChIInChI=1S/C16H20ClNO3/c17-6-10-20-14-3-7-18(8-4-14)16(19)13-1-2-15-12(11-13)5-9-21-15/h1-2,11,14H,3-10H2
InChIKeyCXYAIFKYQMVRSS-UHFFFAOYSA-N
XLogP2.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(aminomethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 55218662
2,3-dihydro-1-benzofuran-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 86985261
2-[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-4-yl]acetic acid
CID 78979831
2,3-dihydro-1-benzofuran-5-yl(pyrrolidin-1-yl)methanone
CID 60739558
[4-(2-chloroethoxy)piperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone
CID 82701395
[2-(2-chloroethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 63394188
3,4-dihydro-2H-chromen-6-yl-(4-hydroxypiperidin-1-yl)methanone
CID 82485167
1-(3,4-dihydro-2H-chromene-6-carbonyl)piperidine-4-carboxamide
CID 110693355
2,3-dihydro-1-benzofuran-5-yl-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone
CID 86824775
4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazine-1-sulfonamide
CID 62199773
2,3-dihydro-1-benzofuran-5-yl-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 110802210
3,4-dihydro-2H-chromen-6-yl(piperidin-1-yl)methanone
CID 110693318

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethoxy)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone?
The IUPAC name of [4-(2-chloroethoxy)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone (CID 82687767) is [4-(2-chloroethoxy)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone.
What is the SMILES notation for [4-(2-chloroethoxy)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone?
The canonical SMILES for [4-(2-chloroethoxy)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone is O=C(c1ccc2c(c1)CCO2)N1CCC(OCCCl)CC1.
What is the InChIKey of [4-(2-chloroethoxy)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone?
The InChIKey is CXYAIFKYQMVRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c17-6-10-20-14-3-7-18(8-4-14)16(19)13-1-2-15-12(11-13)5-9-21-15/h1-2,11,14H,3-10H2.
What are the key properties of [4-(2-chloroethoxy)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone?
[4-(2-chloroethoxy)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone has a molecular weight of 309.79 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloroethoxy)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone is sourced from PubChem (CID 82687767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).