(2R)-1-[(4-butoxyphenyl)methyl]-2-ethylpiperidin-1-ium

C18H30NO+ — CID 2056861

IUPAC(2R)-1-[(4-butoxyphenyl)methyl]-2-ethylpiperidin-1-ium
SMILESCCCCOc1ccc(C[NH+]2CCCC[C@H]2CC)cc1
InChIInChI=1S/C18H29NO/c1-3-5-14-20-18-11-9-16(10-12-18)15-19-13-7-6-8-17(19)4-2/h9-12,17H,3-8,13-15H2,1-2H3/p+1/t17-/m1/s1
InChIKeyAYBORCGVRBOEIZ-QGZVFWFLSA-O
MW276.44 g/mol
LogP3.21
Rot. Bonds7

About (2R)-1-[(4-butoxyphenyl)methyl]-2-ethylpiperidin-1-ium

(2R)-1-[(4-butoxyphenyl)methyl]-2-ethylpiperidin-1-ium (PubChem CID 2056861) has the molecular formula C18H30NO+ and a molecular weight of 276.44 g/mol. Its IUPAC name is (2R)-1-[(4-butoxyphenyl)methyl]-2-ethylpiperidin-1-ium.

Molecular Properties

Compound Name(2R)-1-[(4-butoxyphenyl)methyl]-2-ethylpiperidin-1-ium
PubChem CID2056861
Molecular FormulaC18H30NO+
Molecular Weight276.44 g/mol
Exact Mass276.23
IUPAC Name(2R)-1-[(4-butoxyphenyl)methyl]-2-ethylpiperidin-1-ium
SMILESCCCCOc1ccc(C[NH+]2CCCC[C@H]2CC)cc1
InChIInChI=1S/C18H29NO/c1-3-5-14-20-18-11-9-16(10-12-18)15-19-13-7-6-8-17(19)4-2/h9-12,17H,3-8,13-15H2,1-2H3/p+1/t17-/m1/s1
InChIKeyAYBORCGVRBOEIZ-QGZVFWFLSA-O
XLogP3.21
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S)-1-[(3-butoxyphenyl)methyl]piperidin-1-ium-2-yl]pyridine
CID 7002364
(1R)-N-[(4-butoxyphenyl)methyl]-1-cyclohexylethanamine
CID 81391494
(1R)-1-cyclopentyl-N-[(4-pentoxyphenyl)methyl]ethanamine
CID 81389966
2-(4-butoxyphenyl)-1-cyclohexylethanone
CID 71053379
N-[(4-butoxyphenyl)methyl]-4-ethylcyclohexan-1-amine
CID 63453718
1-butoxy-4-[(4-methylcyclohexyl)methyl]benzene
CID 130438477
1-(cyclohexylmethoxy)-4-pentoxybenzene
CID 90350366
2-[(4-hexoxyphenyl)methyl]cyclohexan-1-ol
CID 82185858
N-[2-(4-butylphenoxy)ethyl]cycloheptanamine
CID 115493422
N-[(4-octoxyphenyl)methyl]cyclopropanamine
CID 43213779
2-[(4-pentoxyphenyl)methyl]cyclohexan-1-one
CID 82185917
1-cyclohexyl-4-heptoxybenzene
CID 56628106

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4-butoxyphenyl)methyl]-2-ethylpiperidin-1-ium?
The IUPAC name of (2R)-1-[(4-butoxyphenyl)methyl]-2-ethylpiperidin-1-ium (CID 2056861) is (2R)-1-[(4-butoxyphenyl)methyl]-2-ethylpiperidin-1-ium.
What is the SMILES notation for (2R)-1-[(4-butoxyphenyl)methyl]-2-ethylpiperidin-1-ium?
The canonical SMILES for (2R)-1-[(4-butoxyphenyl)methyl]-2-ethylpiperidin-1-ium is CCCCOc1ccc(C[NH+]2CCCC[C@H]2CC)cc1.
What is the InChIKey of (2R)-1-[(4-butoxyphenyl)methyl]-2-ethylpiperidin-1-ium?
The InChIKey is AYBORCGVRBOEIZ-QGZVFWFLSA-O. The full InChI is InChI=1S/C18H29NO/c1-3-5-14-20-18-11-9-16(10-12-18)15-19-13-7-6-8-17(19)4-2/h9-12,17H,3-8,13-15H2,1-2H3/p+1/t17-/m1/s1.
What are the key properties of (2R)-1-[(4-butoxyphenyl)methyl]-2-ethylpiperidin-1-ium?
(2R)-1-[(4-butoxyphenyl)methyl]-2-ethylpiperidin-1-ium has a molecular weight of 276.44 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4-butoxyphenyl)methyl]-2-ethylpiperidin-1-ium is sourced from PubChem (CID 2056861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).