1-[3-(2-benzylphenoxy)propyl]-4-ethylpiperazine;oxalic acid

C24H32N2O5 — CID 2961060

IUPAC1-[3-(2-benzylphenoxy)propyl]-4-ethylpiperazine;oxalic acid
SMILESCCN1CCN(CCCOc2ccccc2Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C22H30N2O.C2H2O4/c1-2-23-14-16-24(17-15-23)13-8-18-25-22-12-7-6-11-21(22)19-20-9-4-3-5-10-20;3-1(4)2(5)6/h3-7,9-12H,2,8,13-19H2,1H3;(H,3,4)(H,5,6)
InChIKeyJCFMUCBVZBJRHY-UHFFFAOYSA-N
MW428.53 g/mol
LogP2.84
Rot. Bonds8

About 1-[3-(2-benzylphenoxy)propyl]-4-ethylpiperazine;oxalic acid

1-[3-(2-benzylphenoxy)propyl]-4-ethylpiperazine;oxalic acid (PubChem CID 2961060) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is 1-[3-(2-benzylphenoxy)propyl]-4-ethylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[3-(2-benzylphenoxy)propyl]-4-ethylpiperazine;oxalic acid
PubChem CID2961060
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Name1-[3-(2-benzylphenoxy)propyl]-4-ethylpiperazine;oxalic acid
SMILESCCN1CCN(CCCOc2ccccc2Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C22H30N2O.C2H2O4/c1-2-23-14-16-24(17-15-23)13-8-18-25-22-12-7-6-11-21(22)19-20-9-4-3-5-10-20;3-1(4)2(5)6/h3-7,9-12H,2,8,13-19H2,1H3;(H,3,4)(H,5,6)
InChIKeyJCFMUCBVZBJRHY-UHFFFAOYSA-N
XLogP2.84
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.84
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'}

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Related Compounds

1-[2-(2-benzylphenoxy)ethyl]-4-ethylpiperazine
CID 2960969
1-ethyl-4-[3-(2-phenylphenoxy)propyl]piperazine;oxalic acid
CID 2961405
1-ethyl-4-[3-(2-phenylmethoxyphenoxy)propyl]piperazine
CID 2961785
1-[3-(2-benzylphenoxy)propyl]-4-[(3-methoxyphenyl)methyl]piperazine
CID 139743333
2-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]acetic acid
CID 11108172
1-[3-(2-ethylphenoxy)propyl]pyrrolidine
CID 2262767
1-ethyl-4-(3-phenoxypropyl)piperazine
CID 51072960
1-[2-(2-benzylphenoxy)ethyl]-4-[(2,6-dimethoxyphenyl)methyl]piperazine
CID 139743298
oxalic acid;1-[3-(2-prop-2-enylphenoxy)propyl]azepane
CID 2944028
1-[3-(2-ethylphenoxy)propyl]piperidin-4-ol
CID 39363366
1-[2-(3-piperidin-1-ylpropoxy)phenyl]propan-2-one
CID 142037946
1-ethyl-4-(4-phenylsulfanylbutyl)piperazine;oxalic acid
CID 2961167

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-benzylphenoxy)propyl]-4-ethylpiperazine;oxalic acid?
The IUPAC name of 1-[3-(2-benzylphenoxy)propyl]-4-ethylpiperazine;oxalic acid (CID 2961060) is 1-[3-(2-benzylphenoxy)propyl]-4-ethylpiperazine;oxalic acid.
What is the SMILES notation for 1-[3-(2-benzylphenoxy)propyl]-4-ethylpiperazine;oxalic acid?
The canonical SMILES for 1-[3-(2-benzylphenoxy)propyl]-4-ethylpiperazine;oxalic acid is CCN1CCN(CCCOc2ccccc2Cc2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[3-(2-benzylphenoxy)propyl]-4-ethylpiperazine;oxalic acid?
The InChIKey is JCFMUCBVZBJRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O.C2H2O4/c1-2-23-14-16-24(17-15-23)13-8-18-25-22-12-7-6-11-21(22)19-20-9-4-3-5-10-20;3-1(4)2(5)6/h3-7,9-12H,2,8,13-19H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[3-(2-benzylphenoxy)propyl]-4-ethylpiperazine;oxalic acid?
1-[3-(2-benzylphenoxy)propyl]-4-ethylpiperazine;oxalic acid has a molecular weight of 428.53 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-benzylphenoxy)propyl]-4-ethylpiperazine;oxalic acid is sourced from PubChem (CID 2961060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).