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

C21H25ClN2O5 — CID 44521970

IUPAC4-chloro-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid
SMILESCc1cccc(N2CCN(Cc3cc(Cl)ccc3O)CC2)c1C.O=C(O)C(=O)O
InChIInChI=1S/C19H23ClN2O.C2H2O4/c1-14-4-3-5-18(15(14)2)22-10-8-21(9-11-22)13-16-12-17(20)6-7-19(16)23;3-1(4)2(5)6/h3-7,12,23H,8-11,13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyKHLTXABIIURFDK-UHFFFAOYSA-N
MW420.89 g/mol
LogP3.14
Rot. Bonds3

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

4-chloro-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid (PubChem CID 44521970) has the molecular formula C21H25ClN2O5 and a molecular weight of 420.89 g/mol. Its IUPAC name is 4-chloro-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid.

Molecular Properties

Compound Name4-chloro-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid
PubChem CID44521970
Molecular FormulaC21H25ClN2O5
Molecular Weight420.89 g/mol
Exact Mass420.15
IUPAC Name4-chloro-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid
SMILESCc1cccc(N2CCN(Cc3cc(Cl)ccc3O)CC2)c1C.O=C(O)C(=O)O
InChIInChI=1S/C19H23ClN2O.C2H2O4/c1-14-4-3-5-18(15(14)2)22-10-8-21(9-11-22)13-16-12-17(20)6-7-19(16)23;3-1(4)2(5)6/h3-7,12,23H,8-11,13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyKHLTXABIIURFDK-UHFFFAOYSA-N
XLogP3.14
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid?
The IUPAC name of 4-chloro-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid (CID 44521970) is 4-chloro-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid.
What is the SMILES notation for 4-chloro-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid?
The canonical SMILES for 4-chloro-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid is Cc1cccc(N2CCN(Cc3cc(Cl)ccc3O)CC2)c1C.O=C(O)C(=O)O.
What is the InChIKey of 4-chloro-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid?
The InChIKey is KHLTXABIIURFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O.C2H2O4/c1-14-4-3-5-18(15(14)2)22-10-8-21(9-11-22)13-16-12-17(20)6-7-19(16)23;3-1(4)2(5)6/h3-7,12,23H,8-11,13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 4-chloro-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid?
4-chloro-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid has a molecular weight of 420.89 g/mol, XLogP of 3.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid is sourced from PubChem (CID 44521970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).