1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperidine;oxalic acid

C18H22ClNO5 — CID 2961115

IUPAC1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperidine;oxalic acid
SMILESCC1CCN(CC#CCOc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H20ClNO.C2H2O4/c1-14-8-11-18(12-9-14)10-2-3-13-19-16-6-4-15(17)5-7-16;3-1(4)2(5)6/h4-7,14H,8-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyRZUBAWPIRKDJRD-UHFFFAOYSA-N
MW367.83 g/mol
LogP2.61
Rot. Bonds3

About 1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperidine;oxalic acid

1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperidine;oxalic acid (PubChem CID 2961115) has the molecular formula C18H22ClNO5 and a molecular weight of 367.83 g/mol. Its IUPAC name is 1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperidine;oxalic acid.

Molecular Properties

Compound Name1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperidine;oxalic acid
PubChem CID2961115
Molecular FormulaC18H22ClNO5
Molecular Weight367.83 g/mol
Exact Mass367.12
IUPAC Name1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperidine;oxalic acid
SMILESCC1CCN(CC#CCOc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H20ClNO.C2H2O4/c1-14-8-11-18(12-9-14)10-2-3-13-19-16-6-4-15(17)5-7-16;3-1(4)2(5)6/h4-7,14H,8-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyRZUBAWPIRKDJRD-UHFFFAOYSA-N
XLogP2.61
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-chlorophenoxy)but-2-ynyl]cyclopentanamine;oxalic acid
CID 2961140
2-[4-[(4-methylpiperidin-1-yl)methyl]phenoxy]acetic acid
CID 23378235
1-[3-(4-chlorophenoxy)propyl]-3-methylpyrrolidine
CID 138636815
2-(4-chlorophenoxy)-N-[1-(cyanomethyl)piperidin-4-yl]acetamide
CID 63627311
4-[4-(4-chlorophenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid
CID 2922949
2-(4-chlorophenoxy)-N-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]acetamide
CID 113039221
1-but-2-ynoxy-4-chlorobenzene
CID 64765646
1-[3-(4-chlorophenyl)prop-2-ynyl]piperidin-4-ol
CID 111825435
N-[4-(4-methoxyphenoxy)but-2-ynyl]cyclohexanamine;oxalic acid
CID 2944317
4-(4-chlorophenoxy)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanamide
CID 108750890
4-(4-chlorophenoxy)-N-(4-methylpiperidine-1-carbothioyl)butanamide
CID 19188795
4-methyl-1-(4-naphthalen-2-yloxybutyl)piperidine;oxalic acid
CID 2888640

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperidine;oxalic acid?
The IUPAC name of 1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperidine;oxalic acid (CID 2961115) is 1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperidine;oxalic acid.
What is the SMILES notation for 1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperidine;oxalic acid?
The canonical SMILES for 1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperidine;oxalic acid is CC1CCN(CC#CCOc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperidine;oxalic acid?
The InChIKey is RZUBAWPIRKDJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO.C2H2O4/c1-14-8-11-18(12-9-14)10-2-3-13-19-16-6-4-15(17)5-7-16;3-1(4)2(5)6/h4-7,14H,8-13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperidine;oxalic acid?
1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperidine;oxalic acid has a molecular weight of 367.83 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperidine;oxalic acid is sourced from PubChem (CID 2961115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).