2-[4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]piperazin-1-yl]propanal

C19H28N2O3 — CID 91475489

IUPAC2-[4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]piperazin-1-yl]propanal
SMILESCC(C=O)N1CCN(CCCc2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C19H28N2O3/c1-16(15-22)21-10-8-20(9-11-21)7-2-4-17-5-6-18-19(14-17)24-13-3-12-23-18/h5-6,14-16H,2-4,7-13H2,1H3
InChIKeyIBIIEYYHPUFPRC-UHFFFAOYSA-N
MW332.44 g/mol
LogP1.99
Rot. Bonds6

About 2-[4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]piperazin-1-yl]propanal

2-[4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]piperazin-1-yl]propanal (PubChem CID 91475489) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 2-[4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]piperazin-1-yl]propanal.

Molecular Properties

Compound Name2-[4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]piperazin-1-yl]propanal
PubChem CID91475489
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name2-[4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]piperazin-1-yl]propanal
SMILESCC(C=O)N1CCN(CCCc2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C19H28N2O3/c1-16(15-22)21-10-8-20(9-11-21)7-2-4-17-5-6-18-19(14-17)24-13-3-12-23-18/h5-6,14-16H,2-4,7-13H2,1H3
InChIKeyIBIIEYYHPUFPRC-UHFFFAOYSA-N
XLogP1.99
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(3-phenylpropyl)piperazine
CID 118724005
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-3-methylazetidine
CID 144811231
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpentan-1-amine
CID 65300764
7-(4-chlorobutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 54449265
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-pyrrolidin-1-ylpropyl)butanamide
CID 110353190
7-(3-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 64508886
1,4-bis[2-(1,3-benzodioxol-5-yl)ethyl]piperazine
CID 137450994
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;ethane;1-(methylamino)decan-1-ol
CID 143615624
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate
CID 82350330
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-amine
CID 64664962
1-[3-[4-(1,3-benzodioxol-5-yl)phenyl]propyl]-4-methylpiperazine
CID 170864258
4-methyl-7-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine
CID 170869910

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]piperazin-1-yl]propanal?
The IUPAC name of 2-[4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]piperazin-1-yl]propanal (CID 91475489) is 2-[4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]piperazin-1-yl]propanal.
What is the SMILES notation for 2-[4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]piperazin-1-yl]propanal?
The canonical SMILES for 2-[4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]piperazin-1-yl]propanal is CC(C=O)N1CCN(CCCc2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of 2-[4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]piperazin-1-yl]propanal?
The InChIKey is IBIIEYYHPUFPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-16(15-22)21-10-8-20(9-11-21)7-2-4-17-5-6-18-19(14-17)24-13-3-12-23-18/h5-6,14-16H,2-4,7-13H2,1H3.
What are the key properties of 2-[4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]piperazin-1-yl]propanal?
2-[4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]piperazin-1-yl]propanal has a molecular weight of 332.44 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]piperazin-1-yl]propanal is sourced from PubChem (CID 91475489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).