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

C28H32N2O5 — CID 163328217

IUPAC1-(2,3-dimethylphenyl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCc1cccc(N2CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)c1C.O=C(O)C(=O)O
InChIInChI=1S/C26H30N2O.C2H2O4/c1-21-7-6-10-26(22(21)2)28-17-15-27(16-18-28)19-23-11-13-25(14-12-23)29-20-24-8-4-3-5-9-24;3-1(4)2(5)6/h3-14H,15-20H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyMJPSURBCOGCYNI-UHFFFAOYSA-N
MW476.57 g/mol
LogP4.36
Rot. Bonds6

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

1-(2,3-dimethylphenyl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 163328217) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
PubChem CID163328217
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name1-(2,3-dimethylphenyl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCc1cccc(N2CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)c1C.O=C(O)C(=O)O
InChIInChI=1S/C26H30N2O.C2H2O4/c1-21-7-6-10-26(22(21)2)28-17-15-27(16-18-28)19-23-11-13-25(14-12-23)29-20-24-8-4-3-5-9-24;3-1(4)2(5)6/h3-14H,15-20H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyMJPSURBCOGCYNI-UHFFFAOYSA-N
XLogP4.36
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.36
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-methylphenyl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine
CID 1376375
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid
CID 163327630
1-(2,3-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazine;oxalic acid
CID 163327680
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
1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 6480590
ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylate;oxalic acid
CID 23724214
1-(2,3-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 1377205
4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoic acid
CID 23964120
[4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 59382130
1-[(4-methoxyphenyl)methyl]-4-(2-methylphenyl)piperazine
CID 791315
1-(2,3-dimethylphenyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 791416

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine;oxalic acid (CID 163328217) is 1-(2,3-dimethylphenyl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine;oxalic acid is Cc1cccc(N2CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)c1C.O=C(O)C(=O)O.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine;oxalic acid?
The InChIKey is MJPSURBCOGCYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O.C2H2O4/c1-21-7-6-10-26(22(21)2)28-17-15-27(16-18-28)19-23-11-13-25(14-12-23)29-20-24-8-4-3-5-9-24;3-1(4)2(5)6/h3-14H,15-20H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-(2,3-dimethylphenyl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine;oxalic acid?
1-(2,3-dimethylphenyl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine;oxalic acid has a molecular weight of 476.57 g/mol, XLogP of 4.36, 6 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-[(4-phenylmethoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 163328217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).