[4-(2-chloroethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone

C13H18ClNO3 — CID 82700996

IUPAC[4-(2-chloroethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
SMILESCc1occc1C(=O)N1CCC(OCCCl)CC1
InChIInChI=1S/C13H18ClNO3/c1-10-12(4-8-17-10)13(16)15-6-2-11(3-7-15)18-9-5-14/h4,8,11H,2-3,5-7,9H2,1H3
InChIKeyVBWYCOKXQXILJI-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.45
Rot. Bonds4

About [4-(2-chloroethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone

[4-(2-chloroethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone (PubChem CID 82700996) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is [4-(2-chloroethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone.

Molecular Properties

Compound Name[4-(2-chloroethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
PubChem CID82700996
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name[4-(2-chloroethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
SMILESCc1occc1C(=O)N1CCC(OCCCl)CC1
InChIInChI=1S/C13H18ClNO3/c1-10-12(4-8-17-10)13(16)15-6-2-11(3-7-15)18-9-5-14/h4,8,11H,2-3,5-7,9H2,1H3
InChIKeyVBWYCOKXQXILJI-UHFFFAOYSA-N
XLogP2.45
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.45
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-(2-bromoethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 82700857
[4-(2-chloroethoxy)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone
CID 106863992
[4-(2-chloroethoxy)piperidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 82701383
[4-(2-chloroethoxy)piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 82701691
[4-(2-chloroethoxy)piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 82701460
[4-(2-chloroethoxy)piperidin-1-yl]-(2-ethylphenyl)methanone
CID 82701909
[4-(4-methoxyphenoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 70764451
[4-(ethylaminomethyl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 80551479
3-[1-(2-chlorofuran-3-carbonyl)piperidin-4-yl]oxypropanoic acid
CID 106683480
[4-(2-chloroethoxy)piperidin-1-yl]-(2,3-difluorophenyl)methanone
CID 82701609
[4-(2-methoxyphenoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 70771871
[4-(2-chloroethoxy)piperidin-1-yl]-(3-chloro-2-fluorophenyl)methanone
CID 82701310

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone?
The IUPAC name of [4-(2-chloroethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone (CID 82700996) is [4-(2-chloroethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone.
What is the SMILES notation for [4-(2-chloroethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone?
The canonical SMILES for [4-(2-chloroethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone is Cc1occc1C(=O)N1CCC(OCCCl)CC1.
What is the InChIKey of [4-(2-chloroethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone?
The InChIKey is VBWYCOKXQXILJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-10-12(4-8-17-10)13(16)15-6-2-11(3-7-15)18-9-5-14/h4,8,11H,2-3,5-7,9H2,1H3.
What are the key properties of [4-(2-chloroethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone?
[4-(2-chloroethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone has a molecular weight of 271.74 g/mol, XLogP of 2.45, 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-methylfuran-3-yl)methanone is sourced from PubChem (CID 82700996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).