1-(2-methoxyethoxy)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol;oxalic acid

C19H30N2O7 — CID 645603

IUPAC1-(2-methoxyethoxy)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol;oxalic acid
SMILESCOCCOCC(O)CN1CCN(c2ccc(C)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C17H28N2O3.C2H2O4/c1-15-3-5-16(6-4-15)19-9-7-18(8-10-19)13-17(20)14-22-12-11-21-2;3-1(4)2(5)6/h3-6,17,20H,7-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyZOYMOQYGJNOCIR-UHFFFAOYSA-N
MW398.46 g/mol
LogP0.30
Rot. Bonds8

About 1-(2-methoxyethoxy)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol;oxalic acid

1-(2-methoxyethoxy)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol;oxalic acid (PubChem CID 645603) has the molecular formula C19H30N2O7 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-(2-methoxyethoxy)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol;oxalic acid.

Molecular Properties

Compound Name1-(2-methoxyethoxy)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol;oxalic acid
PubChem CID645603
Molecular FormulaC19H30N2O7
Molecular Weight398.46 g/mol
Exact Mass398.21
IUPAC Name1-(2-methoxyethoxy)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol;oxalic acid
SMILESCOCCOCC(O)CN1CCN(c2ccc(C)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C17H28N2O3.C2H2O4/c1-15-3-5-16(6-4-15)19-9-7-18(8-10-19)13-17(20)14-22-12-11-21-2;3-1(4)2(5)6/h3-6,17,20H,7-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyZOYMOQYGJNOCIR-UHFFFAOYSA-N
XLogP0.30
TPSA119.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(Cyclohexyloxy)-3-[4-(4-methylphenyl)-1-piperazinyl]-2-propanol
CID 2931390
Propanoic acid, 2-hydroxy-, compd. with 1-methyl-N-phenyl-N-(phenylmethyl)-4-piperidinamine (1:1)
CID 11462853
Poly(oxy-1,2-ethanediyl), alpha,alpha'-[[(4-methylphenyl)imino]di-2,1-ethanediyl]bis[omega-hydroxy-
CID 21301195
1-(2-Methoxy-ethoxy)-3-(4-phenyl-piperazin-1-yl)-propan-2-ol
CID 653254
Magnesium, bis(3-(((carboxy-kappaO)methyl)(4-methylphenyl)amino-kappaN)-2-hydroxypropyl 2-methyl-2-propenoato)-, (T-4)-
CID 134693648
glycine, n-2-hydroxy-3-(2-methyl-1-oxo-2-propenyl)oxypropyl-n-(4-methylphenyl)-, monosodium salt
CID 90469787
1-(2-Methoxyethoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 653255
1-(1,1,1,3,3,3-Hexafluoropropan-2-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 5034583
1-(Tert-pentyloxy)-3-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)propan-2-ol hydrochloride
CID 16958212
1-Methyl-4-(3-methylphenyl)piperazine;oxalic acid
CID 44351348
1-Methyl-4-(2-methylphenyl)piperazine;oxalic acid
CID 44351351
4-(3-Methylphenyl)morpholine-2-carboxylic acid
CID 73438961

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethoxy)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol;oxalic acid?
The IUPAC name of 1-(2-methoxyethoxy)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol;oxalic acid (CID 645603) is 1-(2-methoxyethoxy)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol;oxalic acid.
What is the SMILES notation for 1-(2-methoxyethoxy)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol;oxalic acid?
The canonical SMILES for 1-(2-methoxyethoxy)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol;oxalic acid is COCCOCC(O)CN1CCN(c2ccc(C)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-(2-methoxyethoxy)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol;oxalic acid?
The InChIKey is ZOYMOQYGJNOCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3.C2H2O4/c1-15-3-5-16(6-4-15)19-9-7-18(8-10-19)13-17(20)14-22-12-11-21-2;3-1(4)2(5)6/h3-6,17,20H,7-14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-(2-methoxyethoxy)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol;oxalic acid?
1-(2-methoxyethoxy)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol;oxalic acid has a molecular weight of 398.46 g/mol, XLogP of 0.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethoxy)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol;oxalic acid is sourced from PubChem (CID 645603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).