1-methyl-4-[3-(2-methyl-6-prop-2-enylphenoxy)propyl]piperazine;oxalic acid

C20H30N2O5 — CID 16614206

IUPAC1-methyl-4-[3-(2-methyl-6-prop-2-enylphenoxy)propyl]piperazine;oxalic acid
SMILESC=CCc1cccc(C)c1OCCCN1CCN(C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H28N2O.C2H2O4/c1-4-7-17-9-5-8-16(2)18(17)21-15-6-10-20-13-11-19(3)12-14-20;3-1(4)2(5)6/h4-5,8-9H,1,6-7,10-15H2,2-3H3;(H,3,4)(H,5,6)
InChIKeyOOVKBENNVPJJGN-UHFFFAOYSA-N
MW378.47 g/mol
LogP1.90
Rot. Bonds7

About 1-methyl-4-[3-(2-methyl-6-prop-2-enylphenoxy)propyl]piperazine;oxalic acid

1-methyl-4-[3-(2-methyl-6-prop-2-enylphenoxy)propyl]piperazine;oxalic acid (PubChem CID 16614206) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is 1-methyl-4-[3-(2-methyl-6-prop-2-enylphenoxy)propyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-methyl-4-[3-(2-methyl-6-prop-2-enylphenoxy)propyl]piperazine;oxalic acid
PubChem CID16614206
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name1-methyl-4-[3-(2-methyl-6-prop-2-enylphenoxy)propyl]piperazine;oxalic acid
SMILESC=CCc1cccc(C)c1OCCCN1CCN(C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H28N2O.C2H2O4/c1-4-7-17-9-5-8-16(2)18(17)21-15-6-10-20-13-11-19(3)12-14-20;3-1(4)2(5)6/h4-5,8-9H,1,6-7,10-15H2,2-3H3;(H,3,4)(H,5,6)
InChIKeyOOVKBENNVPJJGN-UHFFFAOYSA-N
XLogP1.90
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

oxalic acid;1-[3-(2-prop-2-enylphenoxy)propyl]azepane
CID 2944028
1-[3-(2,6-dimethyl-4-prop-2-enylphenoxy)propyl]-4-methylpiperazine
CID 2994741
1-[2-(2-chloro-6-prop-2-enylphenoxy)ethyl]piperazine;oxalic acid
CID 2944629
1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-4-methylpiperazine;oxalic acid
CID 2924081
3-methoxy-2-[4-(4-methylpiperazin-1-yl)butoxy]benzaldehyde;oxalic acid
CID 2951012
1-[3-(2-methoxy-6-prop-2-enylphenoxy)propyl]piperazine
CID 146681529
1-[3-(2,6-dimethylphenoxy)propyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907743
3-(2-chloro-6-prop-2-enylphenoxy)-N-(2-morpholin-4-ylethyl)propan-1-amine;oxalic acid
CID 2977284
1-[6-(2,6-dimethylphenoxy)hexyl]piperidine
CID 2304722
1-methyl-4-[2-[2-(2-methylphenoxy)ethoxy]ethyl]piperazine;oxalic acid
CID 2888787
1-methyl-4-[4-(4-prop-2-enoxyphenoxy)butyl]piperazine
CID 2993561
1-methyl-2-(2-methylprop-2-enoxy)-3-prop-2-enylbenzene
CID 101178102

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-(2-methyl-6-prop-2-enylphenoxy)propyl]piperazine;oxalic acid?
The IUPAC name of 1-methyl-4-[3-(2-methyl-6-prop-2-enylphenoxy)propyl]piperazine;oxalic acid (CID 16614206) is 1-methyl-4-[3-(2-methyl-6-prop-2-enylphenoxy)propyl]piperazine;oxalic acid.
What is the SMILES notation for 1-methyl-4-[3-(2-methyl-6-prop-2-enylphenoxy)propyl]piperazine;oxalic acid?
The canonical SMILES for 1-methyl-4-[3-(2-methyl-6-prop-2-enylphenoxy)propyl]piperazine;oxalic acid is C=CCc1cccc(C)c1OCCCN1CCN(C)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-methyl-4-[3-(2-methyl-6-prop-2-enylphenoxy)propyl]piperazine;oxalic acid?
The InChIKey is OOVKBENNVPJJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O.C2H2O4/c1-4-7-17-9-5-8-16(2)18(17)21-15-6-10-20-13-11-19(3)12-14-20;3-1(4)2(5)6/h4-5,8-9H,1,6-7,10-15H2,2-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-methyl-4-[3-(2-methyl-6-prop-2-enylphenoxy)propyl]piperazine;oxalic acid?
1-methyl-4-[3-(2-methyl-6-prop-2-enylphenoxy)propyl]piperazine;oxalic acid has a molecular weight of 378.47 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-(2-methyl-6-prop-2-enylphenoxy)propyl]piperazine;oxalic acid is sourced from PubChem (CID 16614206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).