4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)acetyl]piperazine-1-carbaldehyde

C15H19N3O4 — CID 108996028

IUPAC4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)acetyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)CNc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C15H19N3O4/c19-11-17-3-5-18(6-4-17)15(20)10-16-12-1-2-13-14(9-12)22-8-7-21-13/h1-2,9,11,16H,3-8,10H2
InChIKeyQHTSTYHWQNDWIM-UHFFFAOYSA-N
MW305.33 g/mol
LogP0.17
Rot. Bonds4

About 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)acetyl]piperazine-1-carbaldehyde

4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)acetyl]piperazine-1-carbaldehyde (PubChem CID 108996028) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)acetyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)acetyl]piperazine-1-carbaldehyde
PubChem CID108996028
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)acetyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)CNc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C15H19N3O4/c19-11-17-3-5-18(6-4-17)15(20)10-16-12-1-2-13-14(9-12)22-8-7-21-13/h1-2,9,11,16H,3-8,10H2
InChIKeyQHTSTYHWQNDWIM-UHFFFAOYSA-N
XLogP0.17
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-ylamino)-1-piperidin-1-ylethanone
CID 28586266
4-[2-(4-chloroanilino)acetyl]piperazine-1-carbaldehyde
CID 108995977
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109134621
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 109013384
4-[2-(4-methoxyanilino)acetyl]piperazine-1-carbaldehyde
CID 108995990
4-[2-(4-phenoxyanilino)acetyl]piperazine-1-carbaldehyde
CID 108996019
2-(1,3-benzodioxol-5-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004822
4-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230844
4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345832
4-[2-(3,4,5-trimethoxyanilino)acetyl]piperazine-1-carbaldehyde
CID 108996033
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-4-formylpiperazine-1-carboxamide
CID 113215936
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-piperidin-1-ylpropanamide
CID 108942469

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)acetyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)acetyl]piperazine-1-carbaldehyde (CID 108996028) is 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)acetyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)acetyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)acetyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)CNc2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)acetyl]piperazine-1-carbaldehyde?
The InChIKey is QHTSTYHWQNDWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c19-11-17-3-5-18(6-4-17)15(20)10-16-12-1-2-13-14(9-12)22-8-7-21-13/h1-2,9,11,16H,3-8,10H2.
What are the key properties of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)acetyl]piperazine-1-carbaldehyde?
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)acetyl]piperazine-1-carbaldehyde has a molecular weight of 305.33 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)acetyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 108996028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).