2-[2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenoxy]acetic acid

C20H22ClN3O3 — CID 1351372

IUPAC2-[2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C=NN1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C20H22ClN3O3/c21-18-7-3-1-6-17(18)14-23-9-11-24(12-10-23)22-13-16-5-2-4-8-19(16)27-15-20(25)26/h1-8,13H,9-12,14-15H2,(H,25,26)
InChIKeyDVKHZXVWGLNOBV-UHFFFAOYSA-N
MW387.87 g/mol
LogP2.96
Rot. Bonds7

About 2-[2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenoxy]acetic acid

2-[2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenoxy]acetic acid (PubChem CID 1351372) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 2-[2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenoxy]acetic acid
PubChem CID1351372
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name2-[2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C=NN1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C20H22ClN3O3/c21-18-7-3-1-6-17(18)14-23-9-11-24(12-10-23)22-13-16-5-2-4-8-19(16)27-15-20(25)26/h1-8,13H,9-12,14-15H2,(H,25,26)
InChIKeyDVKHZXVWGLNOBV-UHFFFAOYSA-N
XLogP2.96
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-6-ethoxyphenol
CID 135948689
N-(4-benzylpiperazin-1-yl)-1-(2-ethoxyphenyl)methanimine chloride
CID 53351898
4-bromo-2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol
CID 2141908
2-[2-[[[2-(4-benzylpiperazin-1-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 1185540
(E,Z)-2-chloro-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine
CID 6861821
2-[2-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenoxy]acetate
CID 6862254
N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-imine;hydrochloride
CID 2868825
4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-2-ethoxyphenol
CID 1184891
N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-pyridin-4-ylmethanimine chloride
CID 53347686
(Z)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-methoxyphenyl)methanimine
CID 5405984
(E)-1-(5-bromothiophen-2-yl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine
CID 6886569
(E)-1-(2-chloro-6-fluorophenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine;hydrochloride
CID 45045654

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenoxy]acetic acid (CID 1351372) is 2-[2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenoxy]acetic acid is O=C(O)COc1ccccc1C=NN1CCN(Cc2ccccc2Cl)CC1.
What is the InChIKey of 2-[2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenoxy]acetic acid?
The InChIKey is DVKHZXVWGLNOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c21-18-7-3-1-6-17(18)14-23-9-11-24(12-10-23)22-13-16-5-2-4-8-19(16)27-15-20(25)26/h1-8,13H,9-12,14-15H2,(H,25,26).
What are the key properties of 2-[2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenoxy]acetic acid?
2-[2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenoxy]acetic acid has a molecular weight of 387.87 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenoxy]acetic acid is sourced from PubChem (CID 1351372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).