1-(1,3-dihydro-2-benzofuran-5-yl)-5-ethyl-1,4-diazepane

C15H22N2O — CID 114263190

IUPAC1-(1,3-dihydro-2-benzofuran-5-yl)-5-ethyl-1,4-diazepane
SMILESCCC1CCN(c2ccc3c(c2)COC3)CCN1
InChIInChI=1S/C15H22N2O/c1-2-14-5-7-17(8-6-16-14)15-4-3-12-10-18-11-13(12)9-15/h3-4,9,14,16H,2,5-8,10-11H2,1H3
InChIKeyZSRNKEZFNLRAQF-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.30
Rot. Bonds2

About 1-(1,3-dihydro-2-benzofuran-5-yl)-5-ethyl-1,4-diazepane

1-(1,3-dihydro-2-benzofuran-5-yl)-5-ethyl-1,4-diazepane (PubChem CID 114263190) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-(1,3-dihydro-2-benzofuran-5-yl)-5-ethyl-1,4-diazepane.

Molecular Properties

Compound Name1-(1,3-dihydro-2-benzofuran-5-yl)-5-ethyl-1,4-diazepane
PubChem CID114263190
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name1-(1,3-dihydro-2-benzofuran-5-yl)-5-ethyl-1,4-diazepane
SMILESCCC1CCN(c2ccc3c(c2)COC3)CCN1
InChIInChI=1S/C15H22N2O/c1-2-14-5-7-17(8-6-16-14)15-4-3-12-10-18-11-13(12)9-15/h3-4,9,14,16H,2,5-8,10-11H2,1H3
InChIKeyZSRNKEZFNLRAQF-UHFFFAOYSA-N
XLogP2.30
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-(1,3-dihydro-2-benzofuran-5-yl)-5-ethyl-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-ethyl-1-(3-fluoro-4-methoxyphenyl)-1,4-diazepane
CID 54973435
4-ethyl-1-(4-fluorophenyl)-1,5-diazocane
CID 54973042
3-ethyl-1-(3-fluoro-4-methylphenyl)piperazine
CID 64925990
3-ethyl-1-(4-methoxy-3-methylphenyl)piperazine
CID 64926350
1-(1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane
CID 64945495
1-(3,4-dihydro-1H-isochromen-6-yl)pyrrolidine
CID 11171704
6-(4-fluoropiperidin-1-yl)-1,2,3,4-tetrahydroisoquinoline
CID 175999345
1-(3,4-dihydro-1H-isochromen-6-yl)piperidine
CID 175887953
4-ethyl-1-(2-fluoro-5-methylphenyl)-1,5-diazocane
CID 54973402
1-(3,4-difluorophenyl)-3-propylpiperazine
CID 64923821
1-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine
CID 20785253
N-ethyl-N-(pyrrolidin-2-ylmethyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 106609254

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydro-2-benzofuran-5-yl)-5-ethyl-1,4-diazepane?
The IUPAC name of 1-(1,3-dihydro-2-benzofuran-5-yl)-5-ethyl-1,4-diazepane (CID 114263190) is 1-(1,3-dihydro-2-benzofuran-5-yl)-5-ethyl-1,4-diazepane.
What is the SMILES notation for 1-(1,3-dihydro-2-benzofuran-5-yl)-5-ethyl-1,4-diazepane?
The canonical SMILES for 1-(1,3-dihydro-2-benzofuran-5-yl)-5-ethyl-1,4-diazepane is CCC1CCN(c2ccc3c(c2)COC3)CCN1.
What is the InChIKey of 1-(1,3-dihydro-2-benzofuran-5-yl)-5-ethyl-1,4-diazepane?
The InChIKey is ZSRNKEZFNLRAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-2-14-5-7-17(8-6-16-14)15-4-3-12-10-18-11-13(12)9-15/h3-4,9,14,16H,2,5-8,10-11H2,1H3.
What are the key properties of 1-(1,3-dihydro-2-benzofuran-5-yl)-5-ethyl-1,4-diazepane?
1-(1,3-dihydro-2-benzofuran-5-yl)-5-ethyl-1,4-diazepane has a molecular weight of 246.35 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydro-2-benzofuran-5-yl)-5-ethyl-1,4-diazepane is sourced from PubChem (CID 114263190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).