[3-(2-chloroethyl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone

C13H18ClNO2 — CID 55186498

IUPAC[3-(2-chloroethyl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCCC(CCCl)C2)o1
InChIInChI=1S/C13H18ClNO2/c1-10-4-5-12(17-10)13(16)15-8-2-3-11(9-15)6-7-14/h4-5,11H,2-3,6-9H2,1H3
InChIKeyGQUBQOLKRRNOFW-UHFFFAOYSA-N
MW255.74 g/mol
LogP3.07
Rot. Bonds3

About [3-(2-chloroethyl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone

[3-(2-chloroethyl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 55186498) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is [3-(2-chloroethyl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[3-(2-chloroethyl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone
PubChem CID55186498
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name[3-(2-chloroethyl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCCC(CCCl)C2)o1
InChIInChI=1S/C13H18ClNO2/c1-10-4-5-12(17-10)13(16)15-8-2-3-11(9-15)6-7-14/h4-5,11H,2-3,6-9H2,1H3
InChIKeyGQUBQOLKRRNOFW-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-(2-chloroethyl)pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 114801301
2-[1-(5-methylfuran-2-carbonyl)piperidin-3-yl]acetic acid
CID 62689560
[3-(2-chloroethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 63396186
[3-(2-chloroethyl)piperidin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone
CID 82816079
[3-(bromomethyl)azetidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 130531455
[3-(2-chloroethyl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 55186874
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methylfuran-2-yl)methanone
CID 63393820
2-[1-(5-methylfuran-2-carbonyl)azetidin-3-yl]acetic acid
CID 64605801
N-[1-(5-methylfuran-2-carbonyl)piperidin-3-yl]methanesulfonamide
CID 47184451
[3-(methylamino)pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 81466961
(5-methylfuran-2-yl)-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone
CID 97318596
5-[3-(hydroxymethyl)piperidine-1-carbonyl]-N-methylfuran-2-sulfonamide
CID 112531799

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloroethyl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone?
The IUPAC name of [3-(2-chloroethyl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone (CID 55186498) is [3-(2-chloroethyl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone.
What is the SMILES notation for [3-(2-chloroethyl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone?
The canonical SMILES for [3-(2-chloroethyl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone is Cc1ccc(C(=O)N2CCCC(CCCl)C2)o1.
What is the InChIKey of [3-(2-chloroethyl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone?
The InChIKey is GQUBQOLKRRNOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-10-4-5-12(17-10)13(16)15-8-2-3-11(9-15)6-7-14/h4-5,11H,2-3,6-9H2,1H3.
What are the key properties of [3-(2-chloroethyl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone?
[3-(2-chloroethyl)piperidin-1-yl]-(5-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]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 55186498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).