1-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid

C22H34N2O6 — CID 90483881

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid
SMILESCOc1ccc(CN2CCN(C3CCCC(C)C3)CC2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C20H32N2O2.C2H2O4/c1-16-5-4-6-18(13-16)22-11-9-21(10-12-22)15-17-7-8-19(23-2)20(14-17)24-3;3-1(4)2(5)6/h7-8,14,16,18H,4-6,9-13,15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyJCBOACDKMTYTCJ-UHFFFAOYSA-N
MW422.52 g/mol
LogP2.56
Rot. Bonds5

About 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid

1-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid (PubChem CID 90483881) has the molecular formula C22H34N2O6 and a molecular weight of 422.52 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid
PubChem CID90483881
Molecular FormulaC22H34N2O6
Molecular Weight422.52 g/mol
Exact Mass422.24
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid
SMILESCOc1ccc(CN2CCN(C3CCCC(C)C3)CC2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C20H32N2O2.C2H2O4/c1-16-5-4-6-18(13-16)22-11-9-21(10-12-22)15-17-7-8-19(23-2)20(14-17)24-3;3-1(4)2(5)6/h7-8,14,16,18H,4-6,9-13,15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyJCBOACDKMTYTCJ-UHFFFAOYSA-N
XLogP2.56
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 52.56
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-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]azepane;oxalic acid
CID 2913614
1-[(2,3-dimethoxyphenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid
CID 17366738
1-[(3-methoxyphenyl)methyl]-4-[(1S,3S)-3-methylcyclohexyl]piperazine
CID 786304
1-[(1S,3R)-3-methylcyclohexyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
CID 1131768
4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
CID 2901135
[2-(hydroxymethyl)-3-methoxy-5-[[4-(3-methylcyclohexyl)piperazin-1-yl]methyl]phenyl]methanol
CID 170088974
1-benzyl-4-[(1R,3S)-3-methylcyclohexyl]piperazine
CID 784492
4-[(4-cyclopropylpiperazin-1-yl)methyl]-2-methoxybenzoic acid
CID 106793597
1-[(4-ethylphenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine
CID 1341022
1-(3-methylcyclohexyl)-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 2879992
1-[(1R,3R)-3-methylcyclohexyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1148348
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17367068

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid (CID 90483881) is 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid is COc1ccc(CN2CCN(C3CCCC(C)C3)CC2)cc1OC.O=C(O)C(=O)O.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid?
The InChIKey is JCBOACDKMTYTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2.C2H2O4/c1-16-5-4-6-18(13-16)22-11-9-21(10-12-22)15-17-7-8-19(23-2)20(14-17)24-3;3-1(4)2(5)6/h7-8,14,16,18H,4-6,9-13,15H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid?
1-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid has a molecular weight of 422.52 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid is sourced from PubChem (CID 90483881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).