1-benzhydryl-4-[(2-ethoxyphenyl)methyl]piperazine;oxalic acid

C28H32N2O5 — CID 163328320

IUPAC1-benzhydryl-4-[(2-ethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCCOc1ccccc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C26H30N2O.C2H2O4/c1-2-29-25-16-10-9-15-24(25)21-27-17-19-28(20-18-27)26(22-11-5-3-6-12-22)23-13-7-4-8-14-23;3-1(4)2(5)6/h3-16,26H,2,17-21H2,1H3;(H,3,4)(H,5,6)
InChIKeyRMWWBABAOYJBIM-UHFFFAOYSA-N
MW476.57 g/mol
LogP4.15
Rot. Bonds7

About 1-benzhydryl-4-[(2-ethoxyphenyl)methyl]piperazine;oxalic acid

1-benzhydryl-4-[(2-ethoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 163328320) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 1-benzhydryl-4-[(2-ethoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-benzhydryl-4-[(2-ethoxyphenyl)methyl]piperazine;oxalic acid
PubChem CID163328320
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name1-benzhydryl-4-[(2-ethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCCOc1ccccc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C26H30N2O.C2H2O4/c1-2-29-25-16-10-9-15-24(25)21-27-17-19-28(20-18-27)26(22-11-5-3-6-12-22)23-13-7-4-8-14-23;3-1(4)2(5)6/h3-16,26H,2,17-21H2,1H3;(H,3,4)(H,5,6)
InChIKeyRMWWBABAOYJBIM-UHFFFAOYSA-N
XLogP4.15
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.15
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-benzhydryl-4-[(2-ethoxyphenyl)methyl]piperazine
CID 4529785
1-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 163328266
4-benzyl-1-[(2-ethoxyphenyl)methyl]piperidine;oxalic acid
CID 163328313
1-[(2-ethoxyphenyl)methyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 7334962
1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2-ethylbutan-1-one
CID 110360003
(4-benzhydrylpiperazin-1-yl)-(2-ethoxyphenyl)methanone
CID 1070537
1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110360001
1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110426711
4-[(2-ethoxyphenyl)methyl]-N-(2-methylpropyl)piperazine-1-carboxamide
CID 110613303
methyl 1-[(2-ethoxyphenyl)methyl]piperidine-4-carboxylate
CID 60670101
1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
CID 17384967
1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110613299

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-[(2-ethoxyphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-benzhydryl-4-[(2-ethoxyphenyl)methyl]piperazine;oxalic acid (CID 163328320) is 1-benzhydryl-4-[(2-ethoxyphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-benzhydryl-4-[(2-ethoxyphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-benzhydryl-4-[(2-ethoxyphenyl)methyl]piperazine;oxalic acid is CCOc1ccccc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-benzhydryl-4-[(2-ethoxyphenyl)methyl]piperazine;oxalic acid?
The InChIKey is RMWWBABAOYJBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O.C2H2O4/c1-2-29-25-16-10-9-15-24(25)21-27-17-19-28(20-18-27)26(22-11-5-3-6-12-22)23-13-7-4-8-14-23;3-1(4)2(5)6/h3-16,26H,2,17-21H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-benzhydryl-4-[(2-ethoxyphenyl)methyl]piperazine;oxalic acid?
1-benzhydryl-4-[(2-ethoxyphenyl)methyl]piperazine;oxalic acid has a molecular weight of 476.57 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-[(2-ethoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 163328320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).