4-[2-[2-ethyl-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]phenoxy]ethyl]piperazine-1-carboxylic acid

C20H31N3O5 — CID 154941459

IUPAC4-[2-[2-ethyl-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]phenoxy]ethyl]piperazine-1-carboxylic acid
SMILESCCc1cc(NC(C)(C)C(=O)OC)ccc1OCCN1CCN(C(=O)O)CC1
InChIInChI=1S/C20H31N3O5/c1-5-15-14-16(21-20(2,3)18(24)27-4)6-7-17(15)28-13-12-22-8-10-23(11-9-22)19(25)26/h6-7,14,21H,5,8-13H2,1-4H3,(H,25,26)
InChIKeyZKILYDQYMYERPQ-UHFFFAOYSA-N
MW393.48 g/mol
LogP2.29
Rot. Bonds8

About 4-[2-[2-ethyl-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]phenoxy]ethyl]piperazine-1-carboxylic acid

4-[2-[2-ethyl-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]phenoxy]ethyl]piperazine-1-carboxylic acid (PubChem CID 154941459) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is 4-[2-[2-ethyl-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]phenoxy]ethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[2-ethyl-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]phenoxy]ethyl]piperazine-1-carboxylic acid
PubChem CID154941459
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC Name4-[2-[2-ethyl-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]phenoxy]ethyl]piperazine-1-carboxylic acid
SMILESCCc1cc(NC(C)(C)C(=O)OC)ccc1OCCN1CCN(C(=O)O)CC1
InChIInChI=1S/C20H31N3O5/c1-5-15-14-16(21-20(2,3)18(24)27-4)6-7-17(15)28-13-12-22-8-10-23(11-9-22)19(25)26/h6-7,14,21H,5,8-13H2,1-4H3,(H,25,26)
InChIKeyZKILYDQYMYERPQ-UHFFFAOYSA-N
XLogP2.29
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 4-[2-[2-ethyl-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]phenoxy]ethyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

4-[[5-(2-methoxy-2-oxoethyl)-2-(3-methylbutoxy)phenyl]methyl]piperazine-1-carboxylic acid
CID 68843420
(2S)-4-[2-[4-[(1-cyanocyclobutyl)amino]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid
CID 154941426
tert-butyl 4-[2-[4-[(1-cyanocyclobutyl)amino]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylate
CID 154945149
3-(methanesulfonamidomethyl)-4-(2-morpholin-4-ylethoxy)benzoic acid
CID 86720399
4-[3-(2,5-dichlorophenoxy)propyl]piperazine-1-carboxylic acid
CID 69460127
N-(4-ethylphenyl)-4-(2-methoxyethyl)piperazine-1-carboxamide
CID 113104950
4-[2-[4-[(E)-1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-phenylbut-1-enyl]phenoxy]ethyl]piperazine-1-carboxylic acid
CID 146566746
1-[2-(4-methyl-2-prop-2-enylphenoxy)ethyl]pyrrolidine;oxalic acid
CID 2924381
4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid
CID 82889522
4-[2-[2-(4-chloro-1-methylpyrazol-5-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]piperazine-1-carboxylic acid;N-methylmethanamine
CID 69492655
2-[4-[2-(4-amino-2-ethylphenoxy)ethyl]-2-methylpiperazin-1-yl]acetic acid;oxalic acid
CID 178006537
3-(3-ethyl-4-methoxyanilino)-3-methylbutan-1-ol
CID 115133823

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-ethyl-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]phenoxy]ethyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-[2-ethyl-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]phenoxy]ethyl]piperazine-1-carboxylic acid (CID 154941459) is 4-[2-[2-ethyl-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]phenoxy]ethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[2-ethyl-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]phenoxy]ethyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-[2-ethyl-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]phenoxy]ethyl]piperazine-1-carboxylic acid is CCc1cc(NC(C)(C)C(=O)OC)ccc1OCCN1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[2-[2-ethyl-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]phenoxy]ethyl]piperazine-1-carboxylic acid?
The InChIKey is ZKILYDQYMYERPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5/c1-5-15-14-16(21-20(2,3)18(24)27-4)6-7-17(15)28-13-12-22-8-10-23(11-9-22)19(25)26/h6-7,14,21H,5,8-13H2,1-4H3,(H,25,26).
What are the key properties of 4-[2-[2-ethyl-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]phenoxy]ethyl]piperazine-1-carboxylic acid?
4-[2-[2-ethyl-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]phenoxy]ethyl]piperazine-1-carboxylic acid has a molecular weight of 393.48 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-ethyl-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]phenoxy]ethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 154941459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).