1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-4-methylpiperazine;oxalic acid

C18H25ClN2O5 — CID 2924081

IUPAC1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-4-methylpiperazine;oxalic acid
SMILESC=CCc1cc(Cl)ccc1OCCN1CCN(C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H23ClN2O.C2H2O4/c1-3-4-14-13-15(17)5-6-16(14)20-12-11-19-9-7-18(2)8-10-19;3-1(4)2(5)6/h3,5-6,13H,1,4,7-12H2,2H3;(H,3,4)(H,5,6)
InChIKeyLZFWKBJTOIPGFQ-UHFFFAOYSA-N
MW384.86 g/mol
LogP1.85
Rot. Bonds6

About 1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-4-methylpiperazine;oxalic acid

1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-4-methylpiperazine;oxalic acid (PubChem CID 2924081) has the molecular formula C18H25ClN2O5 and a molecular weight of 384.86 g/mol. Its IUPAC name is 1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-4-methylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-4-methylpiperazine;oxalic acid
PubChem CID2924081
Molecular FormulaC18H25ClN2O5
Molecular Weight384.86 g/mol
Exact Mass384.15
IUPAC Name1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-4-methylpiperazine;oxalic acid
SMILESC=CCc1cc(Cl)ccc1OCCN1CCN(C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H23ClN2O.C2H2O4/c1-3-4-14-13-15(17)5-6-16(14)20-12-11-19-9-7-18(2)8-10-19;3-1(4)2(5)6/h3,5-6,13H,1,4,7-12H2,2H3;(H,3,4)(H,5,6)
InChIKeyLZFWKBJTOIPGFQ-UHFFFAOYSA-N
XLogP1.85
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-methyl-2-prop-2-enylphenoxy)ethyl]pyrrolidine;oxalic acid
CID 2924381
3-(4-chloro-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid
CID 2922806
1-methyl-4-[3-(2-methyl-6-prop-2-enylphenoxy)propyl]piperazine;oxalic acid
CID 16614206
methyl 2-(4-chloro-2-prop-2-enylphenoxy)acetate
CID 69275051
1-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-4-methylpiperazine
CID 2299696
4-chloro-1-ethoxy-2-prop-2-enylbenzene
CID 91657308
2-(4-chloro-2-prop-2-enylphenoxy)ethyl-dimethylazanium
CID 7413567
oxalic acid;1-[3-(2-prop-2-enylphenoxy)propyl]azepane
CID 2944028
1-[2-(5-chloro-2-nitrophenoxy)ethyl]-4-methylpiperazine
CID 82891988
1-[2-(2-chloro-6-prop-2-enylphenoxy)ethyl]piperazine;oxalic acid
CID 2944629
1-[5-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]propan-2-amine
CID 54928974
4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid
CID 82889522

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-4-methylpiperazine;oxalic acid?
The IUPAC name of 1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-4-methylpiperazine;oxalic acid (CID 2924081) is 1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-4-methylpiperazine;oxalic acid.
What is the SMILES notation for 1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-4-methylpiperazine;oxalic acid?
The canonical SMILES for 1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-4-methylpiperazine;oxalic acid is C=CCc1cc(Cl)ccc1OCCN1CCN(C)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-4-methylpiperazine;oxalic acid?
The InChIKey is LZFWKBJTOIPGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O.C2H2O4/c1-3-4-14-13-15(17)5-6-16(14)20-12-11-19-9-7-18(2)8-10-19;3-1(4)2(5)6/h3,5-6,13H,1,4,7-12H2,2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-4-methylpiperazine;oxalic acid?
1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-4-methylpiperazine;oxalic acid has a molecular weight of 384.86 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-4-methylpiperazine;oxalic acid is sourced from PubChem (CID 2924081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).