1-(1-benzylpiperidin-4-yl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid

C25H37N3O4 — CID 17366895

IUPAC1-(1-benzylpiperidin-4-yl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid
SMILESC1=CCC(CN2CCN(C3CCN(Cc4ccccc4)CC3)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C23H35N3.C2H2O4/c1-3-7-21(8-4-1)19-24-13-11-23(12-14-24)26-17-15-25(16-18-26)20-22-9-5-2-6-10-22;3-1(4)2(5)6/h1-5,7-8,22-23H,6,9-20H2;(H,3,4)(H,5,6)
InChIKeyYSFBVTMRFISJEC-UHFFFAOYSA-N
MW443.59 g/mol
LogP2.78
Rot. Bonds5

About 1-(1-benzylpiperidin-4-yl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid

1-(1-benzylpiperidin-4-yl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid (PubChem CID 17366895) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid
PubChem CID17366895
Molecular FormulaC25H37N3O4
Molecular Weight443.59 g/mol
Exact Mass443.28
IUPAC Name1-(1-benzylpiperidin-4-yl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid
SMILESC1=CCC(CN2CCN(C3CCN(Cc4ccccc4)CC3)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C23H35N3.C2H2O4/c1-3-7-21(8-4-1)19-24-13-11-23(12-14-24)26-17-15-25(16-18-26)20-22-9-5-2-6-10-22;3-1(4)2(5)6/h1-5,7-8,22-23H,6,9-20H2;(H,3,4)(H,5,6)
InChIKeyYSFBVTMRFISJEC-UHFFFAOYSA-N
XLogP2.78
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclohex-3-en-1-ylmethyl)-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid
CID 2879924
1-[(3-bromophenyl)methyl]-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid
CID 2879112
1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid
CID 17366692
1-benzyl-4-cyclohexylpiperazine;oxalic acid
CID 126476719
1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid
CID 17366774
1-(1-benzylpiperidin-4-yl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 90483967
1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid
CID 126477231
4-(4-benzylpiperazin-1-yl)piperidine-1-carboxylic acid
CID 69053980
1-(benzenesulfonyl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid
CID 17366153
4-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]morpholine;oxalic acid
CID 17369370
1-(cyclohex-3-en-1-ylmethyl)-4-cyclopentylpiperazine
CID 2881661
1-benzyl-4-cyclopropylpiperazine
CID 69195043

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid (CID 17366895) is 1-(1-benzylpiperidin-4-yl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid is C1=CCC(CN2CCN(C3CCN(Cc4ccccc4)CC3)CC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid?
The InChIKey is YSFBVTMRFISJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3.C2H2O4/c1-3-7-21(8-4-1)19-24-13-11-23(12-14-24)26-17-15-25(16-18-26)20-22-9-5-2-6-10-22;3-1(4)2(5)6/h1-5,7-8,22-23H,6,9-20H2;(H,3,4)(H,5,6).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid?
1-(1-benzylpiperidin-4-yl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid has a molecular weight of 443.59 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid is sourced from PubChem (CID 17366895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).