(2R)-4-(4-methoxyanilino)-4-oxo-2-(2-piperazine-1,4-diium-1-ylethylazaniumyl)butanoate

C17H28N4O4+2 — CID 7591093

IUPAC(2R)-4-(4-methoxyanilino)-4-oxo-2-(2-piperazine-1,4-diium-1-ylethylazaniumyl)butanoate
SMILESCOc1ccc(NC(=O)C[C@@H]([NH2+]CC[NH+]2CC[NH2+]CC2)C(=O)[O-])cc1
InChIInChI=1S/C17H26N4O4/c1-25-14-4-2-13(3-5-14)20-16(22)12-15(17(23)24)19-8-11-21-9-6-18-7-10-21/h2-5,15,18-19H,6-12H2,1H3,(H,20,22)(H,23,24)/p+2/t15-/m1/s1
InChIKeyWUZIDMFQDDZBCE-OAHLLOKOSA-P
MW352.44 g/mol
LogP-4.83
Rot. Bonds9

About (2R)-4-(4-methoxyanilino)-4-oxo-2-(2-piperazine-1,4-diium-1-ylethylazaniumyl)butanoate

(2R)-4-(4-methoxyanilino)-4-oxo-2-(2-piperazine-1,4-diium-1-ylethylazaniumyl)butanoate (PubChem CID 7591093) has the molecular formula C17H28N4O4+2 and a molecular weight of 352.44 g/mol. Its IUPAC name is (2R)-4-(4-methoxyanilino)-4-oxo-2-(2-piperazine-1,4-diium-1-ylethylazaniumyl)butanoate.

Molecular Properties

Compound Name(2R)-4-(4-methoxyanilino)-4-oxo-2-(2-piperazine-1,4-diium-1-ylethylazaniumyl)butanoate
PubChem CID7591093
Molecular FormulaC17H28N4O4+2
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC Name(2R)-4-(4-methoxyanilino)-4-oxo-2-(2-piperazine-1,4-diium-1-ylethylazaniumyl)butanoate
SMILESCOc1ccc(NC(=O)C[C@@H]([NH2+]CC[NH+]2CC[NH2+]CC2)C(=O)[O-])cc1
InChIInChI=1S/C17H26N4O4/c1-25-14-4-2-13(3-5-14)20-16(22)12-15(17(23)24)19-8-11-21-9-6-18-7-10-21/h2-5,15,18-19H,6-12H2,1H3,(H,20,22)(H,23,24)/p+2/t15-/m1/s1
InChIKeyWUZIDMFQDDZBCE-OAHLLOKOSA-P
XLogP-4.83
TPSA116.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 5-4.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2R)-4-(4-methoxyanilino)-4-oxo-2-(2-piperazine-1,4-diium-1-ylethylazaniumyl)butanoate 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

(2S)-4-(4-ethylanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate
CID 7421952
(2R)-4-(4-methoxyanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate
CID 7166117
4-(4-methoxyanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
CID 5143003
(2S)-4-(2,5-dimethoxyanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate
CID 7422216
(2R)-2-(3-methylbutylazaniumyl)-4-oxo-4-(4-phenoxyanilino)butanoate
CID 2205408
2-(dimethylazaniumyl)-4-(4-methoxyanilino)-4-oxobutanoate
CID 4747247
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
(2R)-2-(2-azaniumylethylazaniumyl)-4-(4-ethylanilino)-4-oxobutanoate
CID 7590900
(2R)-4-(4-acetamidoanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591364
(2S)-4-(2,4-dimethoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7591939
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide
CID 9260155
(2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloroanilino)-4-oxobutanoate
CID 7590978

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-methoxyanilino)-4-oxo-2-(2-piperazine-1,4-diium-1-ylethylazaniumyl)butanoate?
The IUPAC name of (2R)-4-(4-methoxyanilino)-4-oxo-2-(2-piperazine-1,4-diium-1-ylethylazaniumyl)butanoate (CID 7591093) is (2R)-4-(4-methoxyanilino)-4-oxo-2-(2-piperazine-1,4-diium-1-ylethylazaniumyl)butanoate.
What is the SMILES notation for (2R)-4-(4-methoxyanilino)-4-oxo-2-(2-piperazine-1,4-diium-1-ylethylazaniumyl)butanoate?
The canonical SMILES for (2R)-4-(4-methoxyanilino)-4-oxo-2-(2-piperazine-1,4-diium-1-ylethylazaniumyl)butanoate is COc1ccc(NC(=O)C[C@@H]([NH2+]CC[NH+]2CC[NH2+]CC2)C(=O)[O-])cc1.
What is the InChIKey of (2R)-4-(4-methoxyanilino)-4-oxo-2-(2-piperazine-1,4-diium-1-ylethylazaniumyl)butanoate?
The InChIKey is WUZIDMFQDDZBCE-OAHLLOKOSA-P. The full InChI is InChI=1S/C17H26N4O4/c1-25-14-4-2-13(3-5-14)20-16(22)12-15(17(23)24)19-8-11-21-9-6-18-7-10-21/h2-5,15,18-19H,6-12H2,1H3,(H,20,22)(H,23,24)/p+2/t15-/m1/s1.
What are the key properties of (2R)-4-(4-methoxyanilino)-4-oxo-2-(2-piperazine-1,4-diium-1-ylethylazaniumyl)butanoate?
(2R)-4-(4-methoxyanilino)-4-oxo-2-(2-piperazine-1,4-diium-1-ylethylazaniumyl)butanoate has a molecular weight of 352.44 g/mol, XLogP of -4.83, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-methoxyanilino)-4-oxo-2-(2-piperazine-1,4-diium-1-ylethylazaniumyl)butanoate is sourced from PubChem (CID 7591093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).