1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine;oxalic acid

C26H35N3O4 — CID 71411854

IUPAC1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc(C(c2ccccc2)N2CCN(CCN3CCCCC3)CC2)cc1
InChIInChI=1S/C24H33N3.C2H2O4/c1-4-10-22(11-5-1)24(23-12-6-2-7-13-23)27-20-18-26(19-21-27)17-16-25-14-8-3-9-15-25;3-1(4)2(5)6/h1-2,4-7,10-13,24H,3,8-9,14-21H2;(H,3,4)(H,5,6)
InChIKeyIUMYBZGTZBQJNE-UHFFFAOYSA-N
MW453.58 g/mol
LogP3.04
Rot. Bonds6

About 1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine;oxalic acid

1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine;oxalic acid (PubChem CID 71411854) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is 1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine;oxalic acid
PubChem CID71411854
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc(C(c2ccccc2)N2CCN(CCN3CCCCC3)CC2)cc1
InChIInChI=1S/C24H33N3.C2H2O4/c1-4-10-22(11-5-1)24(23-12-6-2-7-13-23)27-20-18-26(19-21-27)17-16-25-14-8-3-9-15-25;3-1(4)2(5)6/h1-2,4-7,10-13,24H,3,8-9,14-21H2;(H,3,4)(H,5,6)
InChIKeyIUMYBZGTZBQJNE-UHFFFAOYSA-N
XLogP3.04
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.04
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-piperidin-1-ylethyl)piperazine
CID 71411855
3-(4-benzhydrylpiperazin-1-yl)-N-propan-2-ylpropanamide
CID 33177312
2-(4-benzhydrylpiperazin-1-yl)ethyl acetate
CID 57189910
3-(4-benzhydryl-1,4-diazepan-1-yl)propan-1-amine
CID 13488377
2-[2-(4-benzhydrylpiperazin-1-yl)ethyl]isoindole-1,3-dione
CID 14295610
10-(4-benzhydrylpiperazin-1-yl)decane-1-sulfonic acid
CID 19700573
(4-benzhydrylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 27087822
1-benzhydryl-4-octylpiperazine
CID 12006583
2-(4-benzhydrylpiperazin-1-yl)-1-phenylethanone
CID 10339151
2-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 70443429
1-benzhydryl-4-butylpiperazine
CID 13416419
1-benzhydryl-4-(3-chloropropyl)piperazine
CID 10936372

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine;oxalic acid?
The IUPAC name of 1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine;oxalic acid (CID 71411854) is 1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine;oxalic acid.
What is the SMILES notation for 1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine;oxalic acid?
The canonical SMILES for 1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine;oxalic acid is O=C(O)C(=O)O.c1ccc(C(c2ccccc2)N2CCN(CCN3CCCCC3)CC2)cc1.
What is the InChIKey of 1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine;oxalic acid?
The InChIKey is IUMYBZGTZBQJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3.C2H2O4/c1-4-10-22(11-5-1)24(23-12-6-2-7-13-23)27-20-18-26(19-21-27)17-16-25-14-8-3-9-15-25;3-1(4)2(5)6/h1-2,4-7,10-13,24H,3,8-9,14-21H2;(H,3,4)(H,5,6).
What are the key properties of 1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine;oxalic acid?
1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine;oxalic acid has a molecular weight of 453.58 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine;oxalic acid is sourced from PubChem (CID 71411854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).