4-[(E)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzoic acid

C19H21N3O3 — CID 5347587

IUPAC4-[(E)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzoic acid
SMILESCOc1ccccc1N1CCN(/N=C/c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C19H21N3O3/c1-25-18-5-3-2-4-17(18)21-10-12-22(13-11-21)20-14-15-6-8-16(9-7-15)19(23)24/h2-9,14H,10-13H2,1H3,(H,23,24)/b20-14+
InChIKeyNGPGEDHFOANAAR-XSFVSMFZSA-N
MW339.40 g/mol
LogP2.55
Rot. Bonds5

About 4-[(E)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzoic acid

4-[(E)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzoic acid (PubChem CID 5347587) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-[(E)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzoic acid
PubChem CID5347587
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name4-[(E)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzoic acid
SMILESCOc1ccccc1N1CCN(/N=C/c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C19H21N3O3/c1-25-18-5-3-2-4-17(18)21-10-12-22(13-11-21)20-14-15-6-8-16(9-7-15)19(23)24/h2-9,14H,10-13H2,1H3,(H,23,24)/b20-14+
InChIKeyNGPGEDHFOANAAR-XSFVSMFZSA-N
XLogP2.55
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.55
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-(((4-(2-Methoxyphenyl)-1-piperazinyl)imino)methyl)benzoic acid
CID 5347749
4-[(4-Phenyl-piperazin-1-ylimino)-methyl]-benzoic acid
CID 5347994
4-{[4-(2-Methoxyphenyl)piperazin-1-yl]methyl}benzoic acid
CID 698094
2-Morpholinophenyl 4-methylbenzoate
CID 2813068
4-[(4-Phenyl-piperazin-1-ylimino)-methyl]-benzoic acid methyl ester
CID 5392842
3-(4-(2-Methoxyphenyl)piperazin-1-yl)-1-phenylpropan-1-one
CID 211938
6-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-1-phenyl-hexan-1-one
CID 11143090
1-(2-Hydroxy-phenyl)-6-[4-(2-methoxy-phenyl)-piperazin-1-yl]-hexan-1-one
CID 10948963
1-(4-Hydroxy-phenyl)-5-[4-(2-methoxy-phenyl)-piperazin-1-yl]-pentan-1-one
CID 10992240
1-(3-Hydroxy-phenyl)-6-[4-(2-methoxy-phenyl)-piperazin-1-yl]-hexan-1-one
CID 11047201
1-(3-Hydroxy-phenyl)-5-[4-(2-methoxy-phenyl)-piperazin-1-yl]-pentan-1-one
CID 11783562
1-(4-Hydroxy-phenyl)-6-[4-(2-methoxy-phenyl)-piperazin-1-yl]-hexan-1-one
CID 11825129

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzoic acid?
The IUPAC name of 4-[(E)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzoic acid (CID 5347587) is 4-[(E)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzoic acid?
The canonical SMILES for 4-[(E)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzoic acid is COc1ccccc1N1CCN(/N=C/c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[(E)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzoic acid?
The InChIKey is NGPGEDHFOANAAR-XSFVSMFZSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-25-18-5-3-2-4-17(18)21-10-12-22(13-11-21)20-14-15-6-8-16(9-7-15)19(23)24/h2-9,14H,10-13H2,1H3,(H,23,24)/b20-14+.
What are the key properties of 4-[(E)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzoic acid?
4-[(E)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzoic acid has a molecular weight of 339.40 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzoic acid is sourced from PubChem (CID 5347587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).