1-(2,3-dimethylphenyl)-4-[(3-phenoxyphenyl)methyl]piperazine;oxalic acid

C27H30N2O5 — CID 163327642

IUPAC1-(2,3-dimethylphenyl)-4-[(3-phenoxyphenyl)methyl]piperazine;oxalic acid
SMILESCc1cccc(N2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)c1C.O=C(O)C(=O)O
InChIInChI=1S/C25H28N2O.C2H2O4/c1-20-8-6-13-25(21(20)2)27-16-14-26(15-17-27)19-22-9-7-12-24(18-22)28-23-10-4-3-5-11-23;3-1(4)2(5)6/h3-13,18H,14-17,19H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyPJFWGUKOMXJKKX-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.57
Rot. Bonds5

About 1-(2,3-dimethylphenyl)-4-[(3-phenoxyphenyl)methyl]piperazine;oxalic acid

1-(2,3-dimethylphenyl)-4-[(3-phenoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 163327642) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-[(3-phenoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-[(3-phenoxyphenyl)methyl]piperazine;oxalic acid
PubChem CID163327642
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name1-(2,3-dimethylphenyl)-4-[(3-phenoxyphenyl)methyl]piperazine;oxalic acid
SMILESCc1cccc(N2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)c1C.O=C(O)C(=O)O
InChIInChI=1S/C25H28N2O.C2H2O4/c1-20-8-6-13-25(21(20)2)27-16-14-26(15-17-27)19-22-9-7-12-24(18-22)28-23-10-4-3-5-11-23;3-1(4)2(5)6/h3-13,18H,14-17,19H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyPJFWGUKOMXJKKX-UHFFFAOYSA-N
XLogP4.57
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.57
H-Bond Donors ≤ 52
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-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 163328217
1-(2,3-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazine;oxalic acid
CID 163327680
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid
CID 163327630
1-benzyl-4-[(3-phenoxyphenyl)methyl]piperazine
CID 1376909
N-[3-[3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenoxy]propyl]pyridine-3-carboxamide
CID 42433151
N-benzyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetamide
CID 6469246
2-phenoxy-1-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 2878469
N-[4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 3592343
1-(2-methylpropyl)-4-[(3-phenoxyphenyl)methyl]piperazine
CID 175322181
3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 27159090
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2,3-dimethylphenyl)piperazine
CID 4987014
2-[methyl-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122042964

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-[(3-phenoxyphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-[(3-phenoxyphenyl)methyl]piperazine;oxalic acid (CID 163327642) is 1-(2,3-dimethylphenyl)-4-[(3-phenoxyphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-[(3-phenoxyphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-[(3-phenoxyphenyl)methyl]piperazine;oxalic acid is Cc1cccc(N2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)c1C.O=C(O)C(=O)O.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-[(3-phenoxyphenyl)methyl]piperazine;oxalic acid?
The InChIKey is PJFWGUKOMXJKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O.C2H2O4/c1-20-8-6-13-25(21(20)2)27-16-14-26(15-17-27)19-22-9-7-12-24(18-22)28-23-10-4-3-5-11-23;3-1(4)2(5)6/h3-13,18H,14-17,19H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-(2,3-dimethylphenyl)-4-[(3-phenoxyphenyl)methyl]piperazine;oxalic acid?
1-(2,3-dimethylphenyl)-4-[(3-phenoxyphenyl)methyl]piperazine;oxalic acid has a molecular weight of 462.55 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-4-[(3-phenoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 163327642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).