ethyl 2,6-dimethyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carboxylate;oxalate

C22H25N3O6-2 — CID 23723889

IUPACethyl 2,6-dimethyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carboxylate;oxalate
SMILESCCOC(=O)c1c(N2CCN(c3ccccc3)CC2)cc(C)nc1C.O=C([O-])C(=O)[O-]
InChIInChI=1S/C20H25N3O2.C2H2O4/c1-4-25-20(24)19-16(3)21-15(2)14-18(19)23-12-10-22(11-13-23)17-8-6-5-7-9-17;3-1(4)2(5)6/h5-9,14H,4,10-13H2,1-3H3;(H,3,4)(H,5,6)/p-2
InChIKeyIHWQYEPZJNONSV-UHFFFAOYSA-L
MW427.46 g/mol
LogP-0.31
Rot. Bonds4

About ethyl 2,6-dimethyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carboxylate;oxalate

ethyl 2,6-dimethyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carboxylate;oxalate (PubChem CID 23723889) has the molecular formula C22H25N3O6-2 and a molecular weight of 427.46 g/mol. Its IUPAC name is ethyl 2,6-dimethyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carboxylate;oxalate.

Molecular Properties

Compound Nameethyl 2,6-dimethyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carboxylate;oxalate
PubChem CID23723889
Molecular FormulaC22H25N3O6-2
Molecular Weight427.46 g/mol
Exact Mass427.18
IUPAC Nameethyl 2,6-dimethyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carboxylate;oxalate
SMILESCCOC(=O)c1c(N2CCN(c3ccccc3)CC2)cc(C)nc1C.O=C([O-])C(=O)[O-]
InChIInChI=1S/C20H25N3O2.C2H2O4/c1-4-25-20(24)19-16(3)21-15(2)14-18(19)23-12-10-22(11-13-23)17-8-6-5-7-9-17;3-1(4)2(5)6/h5-9,14H,4,10-13H2,1-3H3;(H,3,4)(H,5,6)/p-2
InChIKeyIHWQYEPZJNONSV-UHFFFAOYSA-L
XLogP-0.31
TPSA125.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dimethyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carboxylate;oxalate?
The IUPAC name of ethyl 2,6-dimethyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carboxylate;oxalate (CID 23723889) is ethyl 2,6-dimethyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carboxylate;oxalate.
What is the SMILES notation for ethyl 2,6-dimethyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carboxylate;oxalate?
The canonical SMILES for ethyl 2,6-dimethyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carboxylate;oxalate is CCOC(=O)c1c(N2CCN(c3ccccc3)CC2)cc(C)nc1C.O=C([O-])C(=O)[O-].
What is the InChIKey of ethyl 2,6-dimethyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carboxylate;oxalate?
The InChIKey is IHWQYEPZJNONSV-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H25N3O2.C2H2O4/c1-4-25-20(24)19-16(3)21-15(2)14-18(19)23-12-10-22(11-13-23)17-8-6-5-7-9-17;3-1(4)2(5)6/h5-9,14H,4,10-13H2,1-3H3;(H,3,4)(H,5,6)/p-2.
What are the key properties of ethyl 2,6-dimethyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carboxylate;oxalate?
ethyl 2,6-dimethyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carboxylate;oxalate has a molecular weight of 427.46 g/mol, XLogP of -0.31, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dimethyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carboxylate;oxalate is sourced from PubChem (CID 23723889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).