2-[4-[2-(4-amino-2-ethylphenoxy)ethyl]-2-methylpiperazin-1-yl]acetic acid;oxalic acid

C19H29N3O7 — CID 178006537

IUPAC2-[4-[2-(4-amino-2-ethylphenoxy)ethyl]-2-methylpiperazin-1-yl]acetic acid;oxalic acid
SMILESCCc1cc(N)ccc1OCCN1CCN(CC(=O)O)C(C)C1.O=C(O)C(=O)O
InChIInChI=1S/C17H27N3O3.C2H2O4/c1-3-14-10-15(18)4-5-16(14)23-9-8-19-6-7-20(12-17(21)22)13(2)11-19;3-1(4)2(5)6/h4-5,10,13H,3,6-9,11-12,18H2,1-2H3,(H,21,22);(H,3,4)(H,5,6)
InChIKeyXNSFJXQRYNJLAV-UHFFFAOYSA-N
MW411.46 g/mol
LogP0.46
Rot. Bonds7

About 2-[4-[2-(4-amino-2-ethylphenoxy)ethyl]-2-methylpiperazin-1-yl]acetic acid;oxalic acid

2-[4-[2-(4-amino-2-ethylphenoxy)ethyl]-2-methylpiperazin-1-yl]acetic acid;oxalic acid (PubChem CID 178006537) has the molecular formula C19H29N3O7 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[4-[2-(4-amino-2-ethylphenoxy)ethyl]-2-methylpiperazin-1-yl]acetic acid;oxalic acid.

Molecular Properties

Compound Name2-[4-[2-(4-amino-2-ethylphenoxy)ethyl]-2-methylpiperazin-1-yl]acetic acid;oxalic acid
PubChem CID178006537
Molecular FormulaC19H29N3O7
Molecular Weight411.46 g/mol
Exact Mass411.20
IUPAC Name2-[4-[2-(4-amino-2-ethylphenoxy)ethyl]-2-methylpiperazin-1-yl]acetic acid;oxalic acid
SMILESCCc1cc(N)ccc1OCCN1CCN(CC(=O)O)C(C)C1.O=C(O)C(=O)O
InChIInChI=1S/C17H27N3O3.C2H2O4/c1-3-14-10-15(18)4-5-16(14)23-9-8-19-6-7-20(12-17(21)22)13(2)11-19;3-1(4)2(5)6/h4-5,10,13H,3,6-9,11-12,18H2,1-2H3,(H,21,22);(H,3,4)(H,5,6)
InChIKeyXNSFJXQRYNJLAV-UHFFFAOYSA-N
XLogP0.46
TPSA153.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[2-(4-amino-2-ethylphenoxy)ethyl]-2-methylpiperazin-1-yl]acetic acid;oxalic acid with MolForge

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Launch Full Analysis

Related Compounds

butyl (2S)-4-[2-[4-amino-2-(2,2-difluoroethyl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate
CID 154941367
2-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzoic acid
CID 63608700
pentyl 2-[(2R)-4-[2-[4-[3-[4-amino-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]acetate
CID 178006523
(2S)-4-[2-[4-[(1-cyanocyclobutyl)amino]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid
CID 154941426
1-(3-ethyl-4-propoxyphenyl)-3-(3-methylpiperidin-1-yl)propan-1-one
CID 82054261
(3S,4S)-1-[2-(2-ethylphenoxy)ethyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135099672
2-[7,10-bis(carboxymethyl)-6-methyl-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 164874677
2-[(2R,6S)-4-[2-(4-amino-5-methyl-2-propan-2-ylphenoxy)ethyl]-2,6-dimethylpiperazin-1-yl]acetic acid
CID 154945186
1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-4-methylpiperazine;oxalic acid
CID 2924081
2-[(2S)-2-methyl-4-(2-methylpropyl)piperazin-1-yl]acetic acid
CID 166175465
1-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylpiperidine;oxalic acid
CID 2935375
1-[2-(4-methyl-2-prop-2-enylphenoxy)ethyl]pyrrolidine;oxalic acid
CID 2924381

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-amino-2-ethylphenoxy)ethyl]-2-methylpiperazin-1-yl]acetic acid;oxalic acid?
The IUPAC name of 2-[4-[2-(4-amino-2-ethylphenoxy)ethyl]-2-methylpiperazin-1-yl]acetic acid;oxalic acid (CID 178006537) is 2-[4-[2-(4-amino-2-ethylphenoxy)ethyl]-2-methylpiperazin-1-yl]acetic acid;oxalic acid.
What is the SMILES notation for 2-[4-[2-(4-amino-2-ethylphenoxy)ethyl]-2-methylpiperazin-1-yl]acetic acid;oxalic acid?
The canonical SMILES for 2-[4-[2-(4-amino-2-ethylphenoxy)ethyl]-2-methylpiperazin-1-yl]acetic acid;oxalic acid is CCc1cc(N)ccc1OCCN1CCN(CC(=O)O)C(C)C1.O=C(O)C(=O)O.
What is the InChIKey of 2-[4-[2-(4-amino-2-ethylphenoxy)ethyl]-2-methylpiperazin-1-yl]acetic acid;oxalic acid?
The InChIKey is XNSFJXQRYNJLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3.C2H2O4/c1-3-14-10-15(18)4-5-16(14)23-9-8-19-6-7-20(12-17(21)22)13(2)11-19;3-1(4)2(5)6/h4-5,10,13H,3,6-9,11-12,18H2,1-2H3,(H,21,22);(H,3,4)(H,5,6).
What are the key properties of 2-[4-[2-(4-amino-2-ethylphenoxy)ethyl]-2-methylpiperazin-1-yl]acetic acid;oxalic acid?
2-[4-[2-(4-amino-2-ethylphenoxy)ethyl]-2-methylpiperazin-1-yl]acetic acid;oxalic acid has a molecular weight of 411.46 g/mol, XLogP of 0.46, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-amino-2-ethylphenoxy)ethyl]-2-methylpiperazin-1-yl]acetic acid;oxalic acid is sourced from PubChem (CID 178006537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).