1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid

C26H35N3O5 — CID 126477231

IUPAC1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1cccc(CN2CCN(C3CCN(Cc4ccccc4)CC3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C24H33N3O.C2H2O4/c1-28-24-9-5-8-22(18-24)20-26-14-16-27(17-15-26)23-10-12-25(13-11-23)19-21-6-3-2-4-7-21;3-1(4)2(5)6/h2-9,18,23H,10-17,19-20H2,1H3;(H,3,4)(H,5,6)
InChIKeyTUXWPQKLCKYHNV-UHFFFAOYSA-N
MW469.58 g/mol
LogP2.63
Rot. Bonds6

About 1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid

1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 126477231) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid
PubChem CID126477231
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Name1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1cccc(CN2CCN(C3CCN(Cc4ccccc4)CC3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C24H33N3O.C2H2O4/c1-28-24-9-5-8-22(18-24)20-26-14-16-27(17-15-26)23-10-12-25(13-11-23)19-21-6-3-2-4-7-21;3-1(4)2(5)6/h2-9,18,23H,10-17,19-20H2,1H3;(H,3,4)(H,5,6)
InChIKeyTUXWPQKLCKYHNV-UHFFFAOYSA-N
XLogP2.63
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 1148292
[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 1360916
4-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-2,6-dimethylmorpholine;oxalic acid
CID 17369761
1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid
CID 17366774
1-cycloheptyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 877620
[(3S)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95558693
4-chloro-1-[(3-methoxyphenyl)methyl]piperidine
CID 63389704
1-(1-benzylpiperidin-4-yl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine
CID 4999960
1-(1-benzylpiperidin-4-yl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17366673
1-[(3-methoxyphenyl)methyl]-4-propan-2-ylpiperazine;oxalic acid
CID 17366637
1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid
CID 17366692
1-(1-benzylpiperidin-4-yl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 90483967

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid (CID 126477231) is 1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid is COc1cccc(CN2CCN(C3CCN(Cc4ccccc4)CC3)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid?
The InChIKey is TUXWPQKLCKYHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O.C2H2O4/c1-28-24-9-5-8-22(18-24)20-26-14-16-27(17-15-26)23-10-12-25(13-11-23)19-21-6-3-2-4-7-21;3-1(4)2(5)6/h2-9,18,23H,10-17,19-20H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid?
1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid has a molecular weight of 469.58 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 126477231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).