(3R)-1-[4-(2,6-dimethoxyphenoxy)but-2-ynyl]-3-methylpiperidine

C18H25NO3 — CID 27241348

IUPAC(3R)-1-[4-(2,6-dimethoxyphenoxy)but-2-ynyl]-3-methylpiperidine
SMILESCOc1cccc(OC)c1OCC#CCN1CCC[C@@H](C)C1
InChIInChI=1S/C18H25NO3/c1-15-8-7-12-19(14-15)11-4-5-13-22-18-16(20-2)9-6-10-17(18)21-3/h6,9-10,15H,7-8,11-14H2,1-3H3/t15-/m1/s1
InChIKeyQXRLDLPSHVAYTH-OAHLLOKOSA-N
MW303.40 g/mol
LogP2.82
Rot. Bonds5

About (3R)-1-[4-(2,6-dimethoxyphenoxy)but-2-ynyl]-3-methylpiperidine

(3R)-1-[4-(2,6-dimethoxyphenoxy)but-2-ynyl]-3-methylpiperidine (PubChem CID 27241348) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is (3R)-1-[4-(2,6-dimethoxyphenoxy)but-2-ynyl]-3-methylpiperidine.

Molecular Properties

Compound Name(3R)-1-[4-(2,6-dimethoxyphenoxy)but-2-ynyl]-3-methylpiperidine
PubChem CID27241348
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name(3R)-1-[4-(2,6-dimethoxyphenoxy)but-2-ynyl]-3-methylpiperidine
SMILESCOc1cccc(OC)c1OCC#CCN1CCC[C@@H](C)C1
InChIInChI=1S/C18H25NO3/c1-15-8-7-12-19(14-15)11-4-5-13-22-18-16(20-2)9-6-10-17(18)21-3/h6,9-10,15H,7-8,11-14H2,1-3H3/t15-/m1/s1
InChIKeyQXRLDLPSHVAYTH-OAHLLOKOSA-N
XLogP2.82
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-methoxyphenoxy)but-2-ynyl]azepane
CID 2215930
ethane;(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-3-methylpiperidine
CID 144598997
1-[2-[2-(2-methoxyphenoxy)ethoxy]ethyl]-3-methylpiperidine
CID 2934115
(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylpiperidine
CID 26458710
2,3,4-trimethoxy-N-[1-(3-methylpiperidin-1-yl)propan-2-yl]benzamide
CID 60572108
N-[(2-methoxyphenyl)methyl]-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 8903458
(3S)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-methylpiperidine
CID 26458149
(2R)-2-(2,3-dimethoxyphenyl)-2-[(3R)-3-methylpiperidin-1-yl]ethanamine
CID 30069929
1-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-3-methylpiperidine
CID 155556362
2-(2,3-dimethoxyphenyl)-2-(3-methylpiperidin-1-yl)acetic acid
CID 84747599
(3S)-1-[3-(2-ethoxyphenoxy)propyl]-3-methylpiperidine
CID 2300052
N'-[(2,3-dimethoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111045848

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(2,6-dimethoxyphenoxy)but-2-ynyl]-3-methylpiperidine?
The IUPAC name of (3R)-1-[4-(2,6-dimethoxyphenoxy)but-2-ynyl]-3-methylpiperidine (CID 27241348) is (3R)-1-[4-(2,6-dimethoxyphenoxy)but-2-ynyl]-3-methylpiperidine.
What is the SMILES notation for (3R)-1-[4-(2,6-dimethoxyphenoxy)but-2-ynyl]-3-methylpiperidine?
The canonical SMILES for (3R)-1-[4-(2,6-dimethoxyphenoxy)but-2-ynyl]-3-methylpiperidine is COc1cccc(OC)c1OCC#CCN1CCC[C@@H](C)C1.
What is the InChIKey of (3R)-1-[4-(2,6-dimethoxyphenoxy)but-2-ynyl]-3-methylpiperidine?
The InChIKey is QXRLDLPSHVAYTH-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H25NO3/c1-15-8-7-12-19(14-15)11-4-5-13-22-18-16(20-2)9-6-10-17(18)21-3/h6,9-10,15H,7-8,11-14H2,1-3H3/t15-/m1/s1.
What are the key properties of (3R)-1-[4-(2,6-dimethoxyphenoxy)but-2-ynyl]-3-methylpiperidine?
(3R)-1-[4-(2,6-dimethoxyphenoxy)but-2-ynyl]-3-methylpiperidine has a molecular weight of 303.40 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(2,6-dimethoxyphenoxy)but-2-ynyl]-3-methylpiperidine is sourced from PubChem (CID 27241348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).