2-(3-methylphenoxy)-2-[(4-piperazin-1-ylbenzoyl)amino]acetic acid

C20H23N3O4 — CID 67655452

IUPAC2-(3-methylphenoxy)-2-[(4-piperazin-1-ylbenzoyl)amino]acetic acid
SMILESCc1cccc(OC(NC(=O)c2ccc(N3CCNCC3)cc2)C(=O)O)c1
InChIInChI=1S/C20H23N3O4/c1-14-3-2-4-17(13-14)27-19(20(25)26)22-18(24)15-5-7-16(8-6-15)23-11-9-21-10-12-23/h2-8,13,19,21H,9-12H2,1H3,(H,22,24)(H,25,26)
InChIKeySXEQSMLOOLOHEV-UHFFFAOYSA-N
MW369.42 g/mol
LogP1.62
Rot. Bonds6

About 2-(3-methylphenoxy)-2-[(4-piperazin-1-ylbenzoyl)amino]acetic acid

2-(3-methylphenoxy)-2-[(4-piperazin-1-ylbenzoyl)amino]acetic acid (PubChem CID 67655452) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-2-[(4-piperazin-1-ylbenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-(3-methylphenoxy)-2-[(4-piperazin-1-ylbenzoyl)amino]acetic acid
PubChem CID67655452
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name2-(3-methylphenoxy)-2-[(4-piperazin-1-ylbenzoyl)amino]acetic acid
SMILESCc1cccc(OC(NC(=O)c2ccc(N3CCNCC3)cc2)C(=O)O)c1
InChIInChI=1S/C20H23N3O4/c1-14-3-2-4-17(13-14)27-19(20(25)26)22-18(24)15-5-7-16(8-6-15)23-11-9-21-10-12-23/h2-8,13,19,21H,9-12H2,1H3,(H,22,24)(H,25,26)
InChIKeySXEQSMLOOLOHEV-UHFFFAOYSA-N
XLogP1.62
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(3-methylphenoxy)-2-[(4-piperazin-1-ylbenzoyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(4-piperazin-1-ylbenzoyl)amino]phenoxy]propanoic acid
CID 54057200
N-(3-acetylphenyl)-4-piperazin-1-ylbenzamide
CID 174533104
4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 43826187
N-(4-benzoylphenyl)-4-piperazin-1-ylbenzamide
CID 174547037
ethane;1-(4-piperazin-1-ylphenyl)ethanone
CID 142085748
N-benzhydryl-4-(3-methylphenoxy)benzamide
CID 16650995
3-tert-butyl-N-(3-methylphenyl)-5-piperazin-1-ylbenzamide
CID 70645937
N-[(3-methylphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
CID 110295113
3-methylbenzoic acid;1-methylpiperazine
CID 174580798
1-(4-phenoxyphenyl)piperazine
CID 3017356
N-[(2R)-1-(3-methylphenoxy)propan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 52738130
N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride
CID 119414689

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-2-[(4-piperazin-1-ylbenzoyl)amino]acetic acid?
The IUPAC name of 2-(3-methylphenoxy)-2-[(4-piperazin-1-ylbenzoyl)amino]acetic acid (CID 67655452) is 2-(3-methylphenoxy)-2-[(4-piperazin-1-ylbenzoyl)amino]acetic acid.
What is the SMILES notation for 2-(3-methylphenoxy)-2-[(4-piperazin-1-ylbenzoyl)amino]acetic acid?
The canonical SMILES for 2-(3-methylphenoxy)-2-[(4-piperazin-1-ylbenzoyl)amino]acetic acid is Cc1cccc(OC(NC(=O)c2ccc(N3CCNCC3)cc2)C(=O)O)c1.
What is the InChIKey of 2-(3-methylphenoxy)-2-[(4-piperazin-1-ylbenzoyl)amino]acetic acid?
The InChIKey is SXEQSMLOOLOHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-14-3-2-4-17(13-14)27-19(20(25)26)22-18(24)15-5-7-16(8-6-15)23-11-9-21-10-12-23/h2-8,13,19,21H,9-12H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 2-(3-methylphenoxy)-2-[(4-piperazin-1-ylbenzoyl)amino]acetic acid?
2-(3-methylphenoxy)-2-[(4-piperazin-1-ylbenzoyl)amino]acetic acid has a molecular weight of 369.42 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-2-[(4-piperazin-1-ylbenzoyl)amino]acetic acid is sourced from PubChem (CID 67655452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).