oxalic acid;1-phenyl-4-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]piperazine

C27H37N3O7 — CID 90484045

IUPACoxalic acid;1-phenyl-4-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]piperazine
SMILESCOc1cc(CN2CCC(N3CCN(c4ccccc4)CC3)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C25H35N3O3.C2H2O4/c1-29-23-17-20(18-24(30-2)25(23)31-3)19-26-11-9-22(10-12-26)28-15-13-27(14-16-28)21-7-5-4-6-8-21;3-1(4)2(5)6/h4-8,17-18,22H,9-16,19H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyRNQRBXBBLVVNRO-UHFFFAOYSA-N
MW515.61 g/mol
LogP2.65
Rot. Bonds7

About oxalic acid;1-phenyl-4-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]piperazine

oxalic acid;1-phenyl-4-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]piperazine (PubChem CID 90484045) has the molecular formula C27H37N3O7 and a molecular weight of 515.61 g/mol. Its IUPAC name is oxalic acid;1-phenyl-4-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]piperazine.

Molecular Properties

Compound Nameoxalic acid;1-phenyl-4-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]piperazine
PubChem CID90484045
Molecular FormulaC27H37N3O7
Molecular Weight515.61 g/mol
Exact Mass515.26
IUPAC Nameoxalic acid;1-phenyl-4-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]piperazine
SMILESCOc1cc(CN2CCC(N3CCN(c4ccccc4)CC3)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C25H35N3O3.C2H2O4/c1-29-23-17-20(18-24(30-2)25(23)31-3)19-26-11-9-22(10-12-26)28-15-13-27(14-16-28)21-7-5-4-6-8-21;3-1(4)2(5)6/h4-8,17-18,22H,9-16,19H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyRNQRBXBBLVVNRO-UHFFFAOYSA-N
XLogP2.65
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid
CID 17369760
1-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-4-phenylpiperazine
CID 2912108
2,3-dimethoxy-5-[(4-phenylpiperazin-1-yl)methyl]aniline
CID 82183738
oxalic acid;1-phenyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazine
CID 2912739
1-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]-4-phenylpiperazine;oxalic acid
CID 17369313
1-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]azepane;oxalic acid
CID 2913614
2,6-dimethoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 791376
1-[4-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]phenyl]ethanone
CID 2843183
oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane
CID 23724185
1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid
CID 126477231
1-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid
CID 17369209
1-(1-benzylpiperidin-4-yl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17366673

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-phenyl-4-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]piperazine?
The IUPAC name of oxalic acid;1-phenyl-4-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]piperazine (CID 90484045) is oxalic acid;1-phenyl-4-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]piperazine.
What is the SMILES notation for oxalic acid;1-phenyl-4-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]piperazine?
The canonical SMILES for oxalic acid;1-phenyl-4-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]piperazine is COc1cc(CN2CCC(N3CCN(c4ccccc4)CC3)CC2)cc(OC)c1OC.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1-phenyl-4-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]piperazine?
The InChIKey is RNQRBXBBLVVNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3.C2H2O4/c1-29-23-17-20(18-24(30-2)25(23)31-3)19-26-11-9-22(10-12-26)28-15-13-27(14-16-28)21-7-5-4-6-8-21;3-1(4)2(5)6/h4-8,17-18,22H,9-16,19H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-phenyl-4-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]piperazine?
oxalic acid;1-phenyl-4-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]piperazine has a molecular weight of 515.61 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-phenyl-4-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]piperazine is sourced from PubChem (CID 90484045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).