2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1-oxidopiperazin-1-ium-1-yl]ethoxy]acetic acid

C21H25ClN2O4 — CID 45038602

IUPAC2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1-oxidopiperazin-1-ium-1-yl]ethoxy]acetic acid
SMILESO=C(O)COCC[N+]1([O-])CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
InChIKeyIVDOUUOLLFEMJQ-UHFFFAOYSA-N
MW404.89 g/mol
LogP3.16
Rot. Bonds8

About 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1-oxidopiperazin-1-ium-1-yl]ethoxy]acetic acid

2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1-oxidopiperazin-1-ium-1-yl]ethoxy]acetic acid (PubChem CID 45038602) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1-oxidopiperazin-1-ium-1-yl]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1-oxidopiperazin-1-ium-1-yl]ethoxy]acetic acid
PubChem CID45038602
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1-oxidopiperazin-1-ium-1-yl]ethoxy]acetic acid
SMILESO=C(O)COCC[N+]1([O-])CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
InChIKeyIVDOUUOLLFEMJQ-UHFFFAOYSA-N
XLogP3.16
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1-oxidopiperazin-1-ium-1-yl]ethoxy]acetic acid?
The IUPAC name of 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1-oxidopiperazin-1-ium-1-yl]ethoxy]acetic acid (CID 45038602) is 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1-oxidopiperazin-1-ium-1-yl]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1-oxidopiperazin-1-ium-1-yl]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1-oxidopiperazin-1-ium-1-yl]ethoxy]acetic acid is O=C(O)COCC[N+]1([O-])CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1-oxidopiperazin-1-ium-1-yl]ethoxy]acetic acid?
The InChIKey is IVDOUUOLLFEMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26).
What are the key properties of 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1-oxidopiperazin-1-ium-1-yl]ethoxy]acetic acid?
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1-oxidopiperazin-1-ium-1-yl]ethoxy]acetic acid has a molecular weight of 404.89 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1-oxidopiperazin-1-ium-1-yl]ethoxy]acetic acid is sourced from PubChem (CID 45038602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).