[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid

C21H30ClN3O6 — CID 11834456

IUPAC[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid
SMILESCCN1CCN(C(=O)C2CCN(Cc3cc(Cl)ccc3O)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H28ClN3O2.C2H2O4/c1-2-21-9-11-23(12-10-21)19(25)15-5-7-22(8-6-15)14-16-13-17(20)3-4-18(16)24;3-1(4)2(5)6/h3-4,13,15,24H,2,5-12,14H2,1H3;(H,3,4)(H,5,6)
InChIKeyZSEKLHDOKUWOJZ-UHFFFAOYSA-N
MW455.94 g/mol
LogP1.58
Rot. Bonds4

About [1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid

[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid (PubChem CID 11834456) has the molecular formula C21H30ClN3O6 and a molecular weight of 455.94 g/mol. Its IUPAC name is [1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid.

Molecular Properties

Compound Name[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid
PubChem CID11834456
Molecular FormulaC21H30ClN3O6
Molecular Weight455.94 g/mol
Exact Mass455.18
IUPAC Name[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid
SMILESCCN1CCN(C(=O)C2CCN(Cc3cc(Cl)ccc3O)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H28ClN3O2.C2H2O4/c1-2-21-9-11-23(12-10-21)19(25)15-5-7-22(8-6-15)14-16-13-17(20)3-4-18(16)24;3-1(4)2(5)6/h3-4,13,15,24H,2,5-12,14H2,1H3;(H,3,4)(H,5,6)
InChIKeyZSEKLHDOKUWOJZ-UHFFFAOYSA-N
XLogP1.58
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid?
The IUPAC name of [1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid (CID 11834456) is [1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid.
What is the SMILES notation for [1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid?
The canonical SMILES for [1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid is CCN1CCN(C(=O)C2CCN(Cc3cc(Cl)ccc3O)CC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of [1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid?
The InChIKey is ZSEKLHDOKUWOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O2.C2H2O4/c1-2-21-9-11-23(12-10-21)19(25)15-5-7-22(8-6-15)14-16-13-17(20)3-4-18(16)24;3-1(4)2(5)6/h3-4,13,15,24H,2,5-12,14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of [1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid?
[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid has a molecular weight of 455.94 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid is sourced from PubChem (CID 11834456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).