4-[2-(1,3-benzodioxol-5-ylmethylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carbaldehyde

C17H17N3O5 — CID 53370426

IUPAC4-[2-(1,3-benzodioxol-5-ylmethylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2c(NCc3ccc4c(c3)OCO4)c(=O)c2=O)CC1
InChIInChI=1S/C17H17N3O5/c21-9-19-3-5-20(6-4-19)15-14(16(22)17(15)23)18-8-11-1-2-12-13(7-11)25-10-24-12/h1-2,7,9,18H,3-6,8,10H2
InChIKeySEYSVSXMUSSGBU-UHFFFAOYSA-N
MW343.34 g/mol
LogP-0.10
Rot. Bonds5

About 4-[2-(1,3-benzodioxol-5-ylmethylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carbaldehyde

4-[2-(1,3-benzodioxol-5-ylmethylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carbaldehyde (PubChem CID 53370426) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-ylmethylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(1,3-benzodioxol-5-ylmethylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carbaldehyde
PubChem CID53370426
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name4-[2-(1,3-benzodioxol-5-ylmethylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2c(NCc3ccc4c(c3)OCO4)c(=O)c2=O)CC1
InChIInChI=1S/C17H17N3O5/c21-9-19-3-5-20(6-4-19)15-14(16(22)17(15)23)18-8-11-1-2-12-13(7-11)25-10-24-12/h1-2,7,9,18H,3-6,8,10H2
InChIKeySEYSVSXMUSSGBU-UHFFFAOYSA-N
XLogP-0.10
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109254466
3-(1,3-benzodioxol-5-ylmethylamino)-4-[(3-chlorophenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 86207063
3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione
CID 22550260
4-[5-(1,3-benzodioxol-5-ylmethylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230730
N-(1,3-benzodioxol-5-ylmethyl)-4-morpholin-4-ylaniline
CID 755929
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-benzylpiperazin-1-yl)aniline
CID 19644583
N-(1,3-benzodioxol-5-ylmethyl)-2-morpholin-4-ylethanamine
CID 4719981
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-formylpiperazine-1-carbonyl)pyridine-2-carboxamide
CID 109084647
5-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylbenzoic acid
CID 667343
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734
zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate
CID 139073879
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine
CID 80695679

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-5-ylmethylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(1,3-benzodioxol-5-ylmethylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carbaldehyde (CID 53370426) is 4-[2-(1,3-benzodioxol-5-ylmethylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(1,3-benzodioxol-5-ylmethylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(1,3-benzodioxol-5-ylmethylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carbaldehyde is O=CN1CCN(c2c(NCc3ccc4c(c3)OCO4)c(=O)c2=O)CC1.
What is the InChIKey of 4-[2-(1,3-benzodioxol-5-ylmethylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carbaldehyde?
The InChIKey is SEYSVSXMUSSGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c21-9-19-3-5-20(6-4-19)15-14(16(22)17(15)23)18-8-11-1-2-12-13(7-11)25-10-24-12/h1-2,7,9,18H,3-6,8,10H2.
What are the key properties of 4-[2-(1,3-benzodioxol-5-ylmethylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carbaldehyde?
4-[2-(1,3-benzodioxol-5-ylmethylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carbaldehyde has a molecular weight of 343.34 g/mol, XLogP of -0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzodioxol-5-ylmethylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 53370426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).