4-[6-[(3,4-dimethoxyphenyl)methylamino]pyridine-3-carbonyl]piperazine-1-carbaldehyde

C20H24N4O4 — CID 109155000

IUPAC4-[6-[(3,4-dimethoxyphenyl)methylamino]pyridine-3-carbonyl]piperazine-1-carbaldehyde
SMILESCOc1ccc(CNc2ccc(C(=O)N3CCN(C=O)CC3)cn2)cc1OC
InChIInChI=1S/C20H24N4O4/c1-27-17-5-3-15(11-18(17)28-2)12-21-19-6-4-16(13-22-19)20(26)24-9-7-23(14-25)8-10-24/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,21,22)
InChIKeyPXDCJYKJOAJXHV-UHFFFAOYSA-N
MW384.44 g/mol
LogP1.63
Rot. Bonds7

About 4-[6-[(3,4-dimethoxyphenyl)methylamino]pyridine-3-carbonyl]piperazine-1-carbaldehyde

4-[6-[(3,4-dimethoxyphenyl)methylamino]pyridine-3-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109155000) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 4-[6-[(3,4-dimethoxyphenyl)methylamino]pyridine-3-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-[(3,4-dimethoxyphenyl)methylamino]pyridine-3-carbonyl]piperazine-1-carbaldehyde
PubChem CID109155000
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name4-[6-[(3,4-dimethoxyphenyl)methylamino]pyridine-3-carbonyl]piperazine-1-carbaldehyde
SMILESCOc1ccc(CNc2ccc(C(=O)N3CCN(C=O)CC3)cn2)cc1OC
InChIInChI=1S/C20H24N4O4/c1-27-17-5-3-15(11-18(17)28-2)12-21-19-6-4-16(13-22-19)20(26)24-9-7-23(14-25)8-10-24/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,21,22)
InChIKeyPXDCJYKJOAJXHV-UHFFFAOYSA-N
XLogP1.63
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-[(3,4-dimethoxyphenyl)methylamino]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 109152614
4-[6-[2-(4-methoxyphenyl)ethylamino]pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109154990
1-[4-[2-[(3,4-dimethoxyphenyl)methylamino]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254635
N-[(3,4-dimethoxyphenyl)methyl]-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
CID 108944709
[5-[(3,4-dimethoxyphenyl)methylamino]pyrazin-2-yl]-morpholin-4-ylmethanone
CID 109276428
6-[(3,4-dimethoxyphenyl)methylamino]-N-(2-methylphenyl)pyridine-3-carboxamide
CID 109159891
N-[(3,4-dimethoxyphenyl)methyl]-5-(4-formylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230902
4-[2-[(3-methylphenyl)methylamino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
CID 109254305
3-(3,4-dimethoxyphenyl)-N-[5-(4-formylpiperazin-1-yl)-2-pyridinyl]propanamide
CID 113026085
4-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carbaldehyde
CID 29132287
N-(3,4-difluorophenyl)-6-[(3,4-dimethoxyphenyl)methylamino]pyridine-3-carboxamide
CID 109159919
N-[(3,4-dimethoxyphenyl)methyl]-6-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 109157851

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(3,4-dimethoxyphenyl)methylamino]pyridine-3-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[6-[(3,4-dimethoxyphenyl)methylamino]pyridine-3-carbonyl]piperazine-1-carbaldehyde (CID 109155000) is 4-[6-[(3,4-dimethoxyphenyl)methylamino]pyridine-3-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[6-[(3,4-dimethoxyphenyl)methylamino]pyridine-3-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[6-[(3,4-dimethoxyphenyl)methylamino]pyridine-3-carbonyl]piperazine-1-carbaldehyde is COc1ccc(CNc2ccc(C(=O)N3CCN(C=O)CC3)cn2)cc1OC.
What is the InChIKey of 4-[6-[(3,4-dimethoxyphenyl)methylamino]pyridine-3-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is PXDCJYKJOAJXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-27-17-5-3-15(11-18(17)28-2)12-21-19-6-4-16(13-22-19)20(26)24-9-7-23(14-25)8-10-24/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,21,22).
What are the key properties of 4-[6-[(3,4-dimethoxyphenyl)methylamino]pyridine-3-carbonyl]piperazine-1-carbaldehyde?
4-[6-[(3,4-dimethoxyphenyl)methylamino]pyridine-3-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 384.44 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(3,4-dimethoxyphenyl)methylamino]pyridine-3-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109155000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).