[4-(1-cyclobutylprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone

C20H25NO2 — CID 137412335

IUPAC[4-(1-cyclobutylprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone
SMILESC#CC(c1ccc(C(=O)N2CCC(OC)CC2)cc1)C1CCC1
InChIInChI=1S/C20H25NO2/c1-3-19(15-5-4-6-15)16-7-9-17(10-8-16)20(22)21-13-11-18(23-2)12-14-21/h1,7-10,15,18-19H,4-6,11-14H2,2H3
InChIKeyKAMZKLNCPYNSAC-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.45
Rot. Bonds4

About [4-(1-cyclobutylprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone

[4-(1-cyclobutylprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone (PubChem CID 137412335) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is [4-(1-cyclobutylprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(1-cyclobutylprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone
PubChem CID137412335
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name[4-(1-cyclobutylprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone
SMILESC#CC(c1ccc(C(=O)N2CCC(OC)CC2)cc1)C1CCC1
InChIInChI=1S/C20H25NO2/c1-3-19(15-5-4-6-15)16-7-9-17(10-8-16)20(22)21-13-11-18(23-2)12-14-21/h1,7-10,15,18-19H,4-6,11-14H2,2H3
InChIKeyKAMZKLNCPYNSAC-UHFFFAOYSA-N
XLogP3.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-hydroxyprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone
CID 137412334
[4-(aminomethyl)phenyl]-(4-methoxypiperidin-1-yl)methanone;hydrochloride
CID 119275334
N'-hydroxy-4-(4-methoxypiperidine-1-carbonyl)benzenecarboximidamide
CID 43373259
[2-fluoro-5-(1-hydroxyprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone
CID 137412336
[4-(4-methylpiperidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109044208
(3,4-dimethoxyphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 110725273
(3,5-dihydroxyphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 113355600
[4-(4-methoxyphenoxy)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110396821
(3-hydroxy-4-methoxyphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 79673435
(4-bromo-3-methylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 112705709
(3-amino-4-methylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43372645
(3-chloro-4-hydroxyphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43216506

Frequently Asked Questions

What is the IUPAC name of [4-(1-cyclobutylprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone?
The IUPAC name of [4-(1-cyclobutylprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone (CID 137412335) is [4-(1-cyclobutylprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone.
What is the SMILES notation for [4-(1-cyclobutylprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone?
The canonical SMILES for [4-(1-cyclobutylprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone is C#CC(c1ccc(C(=O)N2CCC(OC)CC2)cc1)C1CCC1.
What is the InChIKey of [4-(1-cyclobutylprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone?
The InChIKey is KAMZKLNCPYNSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-3-19(15-5-4-6-15)16-7-9-17(10-8-16)20(22)21-13-11-18(23-2)12-14-21/h1,7-10,15,18-19H,4-6,11-14H2,2H3.
What are the key properties of [4-(1-cyclobutylprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone?
[4-(1-cyclobutylprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone has a molecular weight of 311.43 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-(1-cyclobutylprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone is sourced from PubChem (CID 137412335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).