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

C27H30N2O4 — CID 163327680

IUPAC1-(2,3-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazine;oxalic acid
SMILESCc1cccc(N2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)c1C.O=C(O)C(=O)O
InChIInChI=1S/C25H28N2.C2H2O4/c1-20-7-6-10-25(21(20)2)27-17-15-26(16-18-27)19-22-11-13-24(14-12-22)23-8-4-3-5-9-23;3-1(4)2(5)6/h3-14H,15-19H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyIBGKDSBFSSXMLN-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.45
Rot. Bonds4

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

1-(2,3-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazine;oxalic acid (PubChem CID 163327680) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazine;oxalic acid
PubChem CID163327680
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name1-(2,3-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazine;oxalic acid
SMILESCc1cccc(N2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)c1C.O=C(O)C(=O)O
InChIInChI=1S/C25H28N2.C2H2O4/c1-20-7-6-10-25(21(20)2)27-17-15-26(16-18-27)19-22-11-13-24(14-12-22)23-8-4-3-5-9-23;3-1(4)2(5)6/h3-14H,15-19H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyIBGKDSBFSSXMLN-UHFFFAOYSA-N
XLogP4.45
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid
CID 163327630
1-(2,3-dimethylphenyl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 163328217
1-(2,3-dimethylphenyl)-4-[(3-phenoxyphenyl)methyl]piperazine;oxalic acid
CID 163327642
N-[4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 3592343
4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoic acid
CID 23964120
1-(2,3-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 1377205
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 42858990
1-(2,3-dimethylphenyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 791416
1-(2-methylphenyl)-4-[(4-methylphenyl)methyl]piperazine
CID 785695
N-benzyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetamide
CID 6469246
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N,N-diethylaniline
CID 2845785
1-(2-methylphenyl)-4-[(4-methylphenyl)methyl]piperazine;dihydrobromide
CID 142643740

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazine;oxalic acid (CID 163327680) is 1-(2,3-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazine;oxalic acid is Cc1cccc(N2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)c1C.O=C(O)C(=O)O.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazine;oxalic acid?
The InChIKey is IBGKDSBFSSXMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2.C2H2O4/c1-20-7-6-10-25(21(20)2)27-17-15-26(16-18-27)19-22-11-13-24(14-12-22)23-8-4-3-5-9-23;3-1(4)2(5)6/h3-14H,15-19H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-(2,3-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazine;oxalic acid?
1-(2,3-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazine;oxalic acid has a molecular weight of 446.55 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 163327680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).