[4-(2-chloroethoxy)piperidin-1-yl]-(2,2-dimethylcyclohexyl)methanone

C16H28ClNO2 — CID 107184260

IUPAC[4-(2-chloroethoxy)piperidin-1-yl]-(2,2-dimethylcyclohexyl)methanone
SMILESCC1(C)CCCCC1C(=O)N1CCC(OCCCl)CC1
InChIInChI=1S/C16H28ClNO2/c1-16(2)8-4-3-5-14(16)15(19)18-10-6-13(7-11-18)20-12-9-17/h13-14H,3-12H2,1-2H3
InChIKeyPBTAJVTWLYDRRY-UHFFFAOYSA-N
MW301.86 g/mol
LogP3.45
Rot. Bonds4

About [4-(2-chloroethoxy)piperidin-1-yl]-(2,2-dimethylcyclohexyl)methanone

[4-(2-chloroethoxy)piperidin-1-yl]-(2,2-dimethylcyclohexyl)methanone (PubChem CID 107184260) has the molecular formula C16H28ClNO2 and a molecular weight of 301.86 g/mol. Its IUPAC name is [4-(2-chloroethoxy)piperidin-1-yl]-(2,2-dimethylcyclohexyl)methanone.

Molecular Properties

Compound Name[4-(2-chloroethoxy)piperidin-1-yl]-(2,2-dimethylcyclohexyl)methanone
PubChem CID107184260
Molecular FormulaC16H28ClNO2
Molecular Weight301.86 g/mol
Exact Mass301.18
IUPAC Name[4-(2-chloroethoxy)piperidin-1-yl]-(2,2-dimethylcyclohexyl)methanone
SMILESCC1(C)CCCCC1C(=O)N1CCC(OCCCl)CC1
InChIInChI=1S/C16H28ClNO2/c1-16(2)8-4-3-5-14(16)15(19)18-10-6-13(7-11-18)20-12-9-17/h13-14H,3-12H2,1-2H3
InChIKeyPBTAJVTWLYDRRY-UHFFFAOYSA-N
XLogP3.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.86
LogP ≤ 53.45
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

[4-(chloromethyl)piperidin-1-yl]-(2,2-dimethylcyclohexyl)methanone
CID 107183885
[4-(2-chloroethoxy)piperidin-1-yl]-(1-methylcyclopentyl)methanone
CID 82701546
[4-(bromomethyl)piperidin-1-yl]-(2,2-dimethylcyclohexyl)methanone
CID 107183985
[4-(2-chloroethoxy)piperidin-1-yl]-[1-(2-methylpropyl)cyclopentyl]methanone
CID 82688976
2-[1-(2,2-dimethylcyclohexanecarbonyl)piperidin-4-yl]acetic acid
CID 107175719
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2,2-dimethylcyclohexyl)methanone
CID 107181008
(2,2-dimethylcyclopentyl)-(4-hydroxypiperidin-1-yl)methanone
CID 104917952
[4-(1-aminoethyl)piperidin-1-yl]-(2,2-dimethylcyclohexyl)methanone
CID 107180739
(4-bromopiperidin-1-yl)-(2,2-dimethylcyclopentyl)methanone
CID 107183919
(2,2-dimethylcyclohexyl)-[4-(propylamino)piperidin-1-yl]methanone
CID 107174400
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,2-dimethylcyclopentyl)methanone
CID 107183870
1-[4-(2-chloroethoxy)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 82701908

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethoxy)piperidin-1-yl]-(2,2-dimethylcyclohexyl)methanone?
The IUPAC name of [4-(2-chloroethoxy)piperidin-1-yl]-(2,2-dimethylcyclohexyl)methanone (CID 107184260) is [4-(2-chloroethoxy)piperidin-1-yl]-(2,2-dimethylcyclohexyl)methanone.
What is the SMILES notation for [4-(2-chloroethoxy)piperidin-1-yl]-(2,2-dimethylcyclohexyl)methanone?
The canonical SMILES for [4-(2-chloroethoxy)piperidin-1-yl]-(2,2-dimethylcyclohexyl)methanone is CC1(C)CCCCC1C(=O)N1CCC(OCCCl)CC1.
What is the InChIKey of [4-(2-chloroethoxy)piperidin-1-yl]-(2,2-dimethylcyclohexyl)methanone?
The InChIKey is PBTAJVTWLYDRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClNO2/c1-16(2)8-4-3-5-14(16)15(19)18-10-6-13(7-11-18)20-12-9-17/h13-14H,3-12H2,1-2H3.
What are the key properties of [4-(2-chloroethoxy)piperidin-1-yl]-(2,2-dimethylcyclohexyl)methanone?
[4-(2-chloroethoxy)piperidin-1-yl]-(2,2-dimethylcyclohexyl)methanone has a molecular weight of 301.86 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloroethoxy)piperidin-1-yl]-(2,2-dimethylcyclohexyl)methanone is sourced from PubChem (CID 107184260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).