2-[(2R,6S)-4-[2-(4-amino-5-methyl-2-propan-2-ylphenoxy)ethyl]-2,6-dimethylpiperazin-1-yl]acetic acid

C20H33N3O3 — CID 154945186

IUPAC2-[(2R,6S)-4-[2-(4-amino-5-methyl-2-propan-2-ylphenoxy)ethyl]-2,6-dimethylpiperazin-1-yl]acetic acid
SMILESCc1cc(OCCN2C[C@@H](C)N(CC(=O)O)[C@@H](C)C2)c(C(C)C)cc1N
InChIInChI=1S/C20H33N3O3/c1-13(2)17-9-18(21)14(3)8-19(17)26-7-6-22-10-15(4)23(12-20(24)25)16(5)11-22/h8-9,13,15-16H,6-7,10-12,21H2,1-5H3,(H,24,25)/t15-,16+
InChIKeyHWJBELXBXZWHRE-IYBDPMFKSA-N
MW363.50 g/mol
LogP2.56
Rot. Bonds7

About 2-[(2R,6S)-4-[2-(4-amino-5-methyl-2-propan-2-ylphenoxy)ethyl]-2,6-dimethylpiperazin-1-yl]acetic acid

2-[(2R,6S)-4-[2-(4-amino-5-methyl-2-propan-2-ylphenoxy)ethyl]-2,6-dimethylpiperazin-1-yl]acetic acid (PubChem CID 154945186) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is 2-[(2R,6S)-4-[2-(4-amino-5-methyl-2-propan-2-ylphenoxy)ethyl]-2,6-dimethylpiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,6S)-4-[2-(4-amino-5-methyl-2-propan-2-ylphenoxy)ethyl]-2,6-dimethylpiperazin-1-yl]acetic acid
PubChem CID154945186
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Name2-[(2R,6S)-4-[2-(4-amino-5-methyl-2-propan-2-ylphenoxy)ethyl]-2,6-dimethylpiperazin-1-yl]acetic acid
SMILESCc1cc(OCCN2C[C@@H](C)N(CC(=O)O)[C@@H](C)C2)c(C(C)C)cc1N
InChIInChI=1S/C20H33N3O3/c1-13(2)17-9-18(21)14(3)8-19(17)26-7-6-22-10-15(4)23(12-20(24)25)16(5)11-22/h8-9,13,15-16H,6-7,10-12,21H2,1-5H3,(H,24,25)/t15-,16+
InChIKeyHWJBELXBXZWHRE-IYBDPMFKSA-N
XLogP2.56
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2R,6S)-4-[2-(4-amino-5-methyl-2-propan-2-ylphenoxy)ethyl]-2,6-dimethylpiperazin-1-yl]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-methyl-4-[2-(2-methylpropoxy)ethoxy]-5-propan-2-ylaniline
CID 106449346
5-(4-amino-5-methyl-2-propan-2-ylphenoxy)pentan-1-ol
CID 65216687
4-(2-tert-butylsulfonylethoxy)-2-methyl-5-propan-2-ylaniline
CID 106721708
4-[3-(dimethylamino)propoxy]-2-methyl-5-propan-2-ylaniline
CID 114524620
2-methyl-4-(2-phenylethoxy)-5-propan-2-ylaniline
CID 65216960
4-(2,2-difluoroethoxy)-2-methyl-5-propan-2-ylaniline
CID 65216740
4-(methoxymethoxy)-2-methyl-5-propan-2-ylaniline
CID 65365399
2-(4-amino-5-methyl-2-propan-2-ylphenoxy)-N-(3-methylbutyl)acetamide
CID 65216681
4-(3-methoxy-3-methylbutoxy)-2-methyl-5-propan-2-ylaniline
CID 103032541
2-(4-amino-5-methyl-2-propan-2-ylphenoxy)-N-ethyl-N-methylacetamide
CID 65216731
2-[4-[2-(4-amino-2-ethylphenoxy)ethyl]-2-methylpiperazin-1-yl]acetic acid;oxalic acid
CID 178006537
2,6-dimethyl-4-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]morpholine;oxalic acid
CID 2935770

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-4-[2-(4-amino-5-methyl-2-propan-2-ylphenoxy)ethyl]-2,6-dimethylpiperazin-1-yl]acetic acid?
The IUPAC name of 2-[(2R,6S)-4-[2-(4-amino-5-methyl-2-propan-2-ylphenoxy)ethyl]-2,6-dimethylpiperazin-1-yl]acetic acid (CID 154945186) is 2-[(2R,6S)-4-[2-(4-amino-5-methyl-2-propan-2-ylphenoxy)ethyl]-2,6-dimethylpiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[(2R,6S)-4-[2-(4-amino-5-methyl-2-propan-2-ylphenoxy)ethyl]-2,6-dimethylpiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[(2R,6S)-4-[2-(4-amino-5-methyl-2-propan-2-ylphenoxy)ethyl]-2,6-dimethylpiperazin-1-yl]acetic acid is Cc1cc(OCCN2C[C@@H](C)N(CC(=O)O)[C@@H](C)C2)c(C(C)C)cc1N.
What is the InChIKey of 2-[(2R,6S)-4-[2-(4-amino-5-methyl-2-propan-2-ylphenoxy)ethyl]-2,6-dimethylpiperazin-1-yl]acetic acid?
The InChIKey is HWJBELXBXZWHRE-IYBDPMFKSA-N. The full InChI is InChI=1S/C20H33N3O3/c1-13(2)17-9-18(21)14(3)8-19(17)26-7-6-22-10-15(4)23(12-20(24)25)16(5)11-22/h8-9,13,15-16H,6-7,10-12,21H2,1-5H3,(H,24,25)/t15-,16+.
What are the key properties of 2-[(2R,6S)-4-[2-(4-amino-5-methyl-2-propan-2-ylphenoxy)ethyl]-2,6-dimethylpiperazin-1-yl]acetic acid?
2-[(2R,6S)-4-[2-(4-amino-5-methyl-2-propan-2-ylphenoxy)ethyl]-2,6-dimethylpiperazin-1-yl]acetic acid has a molecular weight of 363.50 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S)-4-[2-(4-amino-5-methyl-2-propan-2-ylphenoxy)ethyl]-2,6-dimethylpiperazin-1-yl]acetic acid is sourced from PubChem (CID 154945186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).