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

C13H18ClNO2 — CID 63396186

IUPAC[3-(2-chloroethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone
SMILESCc1ccoc1C(=O)N1CCCC(CCCl)C1
InChIInChI=1S/C13H18ClNO2/c1-10-5-8-17-12(10)13(16)15-7-2-3-11(9-15)4-6-14/h5,8,11H,2-4,6-7,9H2,1H3
InChIKeyTXGWYTRBDSZMBL-UHFFFAOYSA-N
MW255.74 g/mol
LogP3.07
Rot. Bonds3

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

[3-(2-chloroethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone (PubChem CID 63396186) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is [3-(2-chloroethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[3-(2-chloroethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone
PubChem CID63396186
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name[3-(2-chloroethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone
SMILESCc1ccoc1C(=O)N1CCCC(CCCl)C1
InChIInChI=1S/C13H18ClNO2/c1-10-5-8-17-12(10)13(16)15-7-2-3-11(9-15)4-6-14/h5,8,11H,2-4,6-7,9H2,1H3
InChIKeyTXGWYTRBDSZMBL-UHFFFAOYSA-N
XLogP3.07
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 53.07
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

(3-aminopiperidin-1-yl)-(3-methylfuran-2-yl)methanone;hydrochloride
CID 119377765
(3-chloropiperidin-1-yl)-(3-methylfuran-2-yl)methanone
CID 63393139
N-[[1-(3-methylfuran-2-carbonyl)piperidin-3-yl]methyl]methanesulfonamide
CID 47180844
[3-(2-chloroethyl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 55186498
[3-(2-chloroethyl)piperidin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone
CID 82816079
[1-(3-methylfuran-2-carbonyl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 51329391
[3-(2-chloroethyl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 55186874
[(3S,5R)-3,5-dimethylpiperidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 94182752
(3-methylfuran-2-yl)-[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 86768617
1-(3-methylfuran-2-carbonyl)-N-phenylpiperidine-3-carboxamide
CID 43035253
[3-(2-chloroethyl)pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 114801301
[2-(chloromethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 63395106

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloroethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone?
The IUPAC name of [3-(2-chloroethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone (CID 63396186) is [3-(2-chloroethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone.
What is the SMILES notation for [3-(2-chloroethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone?
The canonical SMILES for [3-(2-chloroethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone is Cc1ccoc1C(=O)N1CCCC(CCCl)C1.
What is the InChIKey of [3-(2-chloroethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone?
The InChIKey is TXGWYTRBDSZMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-10-5-8-17-12(10)13(16)15-7-2-3-11(9-15)4-6-14/h5,8,11H,2-4,6-7,9H2,1H3.
What are the key properties of [3-(2-chloroethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone?
[3-(2-chloroethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone has a molecular weight of 255.74 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloroethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone is sourced from PubChem (CID 63396186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).