2-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbaldehyde

C15H22N2O4 — CID 174667469

IUPAC2-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbaldehyde
SMILESCOc1ccc(CC2CNCCN2C=O)c(OC)c1OC
InChIInChI=1S/C15H22N2O4/c1-19-13-5-4-11(14(20-2)15(13)21-3)8-12-9-16-6-7-17(12)10-18/h4-5,10,12,16H,6-9H2,1-3H3
InChIKeyKIOACXRKBXZIBA-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.69
Rot. Bonds6

About 2-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbaldehyde

2-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbaldehyde (PubChem CID 174667469) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name2-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbaldehyde
PubChem CID174667469
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbaldehyde
SMILESCOc1ccc(CC2CNCCN2C=O)c(OC)c1OC
InChIInChI=1S/C15H22N2O4/c1-19-13-5-4-11(14(20-2)15(13)21-3)8-12-9-16-6-7-17(12)10-18/h4-5,10,12,16H,6-9H2,1-3H3
InChIKeyKIOACXRKBXZIBA-UHFFFAOYSA-N
XLogP0.69
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(furan-3-ylmethyl)piperazine-1-carbaldehyde
CID 173034597
2-[(4-aminophenyl)methyl]piperazine-1-carbaldehyde
CID 19689452
1-[3-(2,3,4-trimethoxyphenyl)propyl]piperazine
CID 83934072
2-(4-ethylphenyl)-1-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 120769082
(E)-but-2-enedioic acid;1-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 25153728
2-(methylaminomethyl)piperazine-1-carbaldehyde
CID 144913960
(3S,4R)-1-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]piperidin-4-amine
CID 124744617
3-(1-methylpiperazin-2-yl)-5-[2-(2,3,4-trimethoxyphenyl)ethyl]-1,2,4-oxadiazole
CID 120960977
3-(6-ethyl-2,3-dimethoxyphenyl)piperidine
CID 117376940
3-[(3-bromo-4-methoxy-2-methylphenyl)methyl]pyrrolidine
CID 84812866
4-[(3-fluoro-2,4-dimethoxyphenyl)methyl]piperidine
CID 117386375
4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidine
CID 117427876

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbaldehyde?
The IUPAC name of 2-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbaldehyde (CID 174667469) is 2-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 2-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbaldehyde?
The canonical SMILES for 2-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbaldehyde is COc1ccc(CC2CNCCN2C=O)c(OC)c1OC.
What is the InChIKey of 2-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbaldehyde?
The InChIKey is KIOACXRKBXZIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-19-13-5-4-11(14(20-2)15(13)21-3)8-12-9-16-6-7-17(12)10-18/h4-5,10,12,16H,6-9H2,1-3H3.
What are the key properties of 2-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbaldehyde?
2-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbaldehyde has a molecular weight of 294.35 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 174667469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).