4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid

C21H26N2O5 — CID 163327630

IUPAC4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid
SMILESCc1cccc(N2CCN(Cc3ccc(O)cc3)CC2)c1C.O=C(O)C(=O)O
InChIInChI=1S/C19H24N2O.C2H2O4/c1-15-4-3-5-19(16(15)2)21-12-10-20(11-13-21)14-17-6-8-18(22)9-7-17;3-1(4)2(5)6/h3-9,22H,10-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyJEJRCYIHTFXYJU-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.49
Rot. Bonds3

About 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid

4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid (PubChem CID 163327630) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid.

Molecular Properties

Compound Name4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid
PubChem CID163327630
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid
SMILESCc1cccc(N2CCN(Cc3ccc(O)cc3)CC2)c1C.O=C(O)C(=O)O
InChIInChI=1S/C19H24N2O.C2H2O4/c1-15-4-3-5-19(16(15)2)21-12-10-20(11-13-21)14-17-6-8-18(22)9-7-17;3-1(4)2(5)6/h3-9,22H,10-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyJEJRCYIHTFXYJU-UHFFFAOYSA-N
XLogP2.49
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazine;oxalic acid
CID 163327680
1-(2,3-dimethylphenyl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 163328217
N-[4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 3592343
1-(2,3-dimethylphenyl)-4-[(3-phenoxyphenyl)methyl]piperazine;oxalic acid
CID 163327642
1-(2,3-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 1377205
1-(2,3-dimethylphenyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 791416
4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoic acid
CID 23964120
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 42858990
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N,N-diethylaniline
CID 2845785
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methanone
CID 3300598
2-(4-acetylpiperazin-1-yl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 108996074
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2,3-dimethylphenyl)piperazine
CID 4987014

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid?
The IUPAC name of 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid (CID 163327630) is 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid.
What is the SMILES notation for 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid?
The canonical SMILES for 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid is Cc1cccc(N2CCN(Cc3ccc(O)cc3)CC2)c1C.O=C(O)C(=O)O.
What is the InChIKey of 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid?
The InChIKey is JEJRCYIHTFXYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O.C2H2O4/c1-15-4-3-5-19(16(15)2)21-12-10-20(11-13-21)14-17-6-8-18(22)9-7-17;3-1(4)2(5)6/h3-9,22H,10-14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid?
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid has a molecular weight of 386.45 g/mol, XLogP of 2.49, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid is sourced from PubChem (CID 163327630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).