1,4-dibenzyl-5-(diethoxymethyl)-1,4-diazepane

C24H34N2O2 — CID 154685699

IUPAC1,4-dibenzyl-5-(diethoxymethyl)-1,4-diazepane
SMILESCCOC(OCC)C1CCN(Cc2ccccc2)CCN1Cc1ccccc1
InChIInChI=1S/C24H34N2O2/c1-3-27-24(28-4-2)23-15-16-25(19-21-11-7-5-8-12-21)17-18-26(23)20-22-13-9-6-10-14-22/h5-14,23-24H,3-4,15-20H2,1-2H3
InChIKeyKKBSOSVGXUWFAQ-UHFFFAOYSA-N
MW382.55 g/mol
LogP4.16
Rot. Bonds9

About 1,4-dibenzyl-5-(diethoxymethyl)-1,4-diazepane

1,4-dibenzyl-5-(diethoxymethyl)-1,4-diazepane (PubChem CID 154685699) has the molecular formula C24H34N2O2 and a molecular weight of 382.55 g/mol. Its IUPAC name is 1,4-dibenzyl-5-(diethoxymethyl)-1,4-diazepane.

Molecular Properties

Compound Name1,4-dibenzyl-5-(diethoxymethyl)-1,4-diazepane
PubChem CID154685699
Molecular FormulaC24H34N2O2
Molecular Weight382.55 g/mol
Exact Mass382.26
IUPAC Name1,4-dibenzyl-5-(diethoxymethyl)-1,4-diazepane
SMILESCCOC(OCC)C1CCN(Cc2ccccc2)CCN1Cc1ccccc1
InChIInChI=1S/C24H34N2O2/c1-3-27-24(28-4-2)23-15-16-25(19-21-11-7-5-8-12-21)17-18-26(23)20-22-13-9-6-10-14-22/h5-14,23-24H,3-4,15-20H2,1-2H3
InChIKeyKKBSOSVGXUWFAQ-UHFFFAOYSA-N
XLogP4.16
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dibenzyl-5-(diethoxymethyl)-1,4-diazepane?
The IUPAC name of 1,4-dibenzyl-5-(diethoxymethyl)-1,4-diazepane (CID 154685699) is 1,4-dibenzyl-5-(diethoxymethyl)-1,4-diazepane.
What is the SMILES notation for 1,4-dibenzyl-5-(diethoxymethyl)-1,4-diazepane?
The canonical SMILES for 1,4-dibenzyl-5-(diethoxymethyl)-1,4-diazepane is CCOC(OCC)C1CCN(Cc2ccccc2)CCN1Cc1ccccc1.
What is the InChIKey of 1,4-dibenzyl-5-(diethoxymethyl)-1,4-diazepane?
The InChIKey is KKBSOSVGXUWFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O2/c1-3-27-24(28-4-2)23-15-16-25(19-21-11-7-5-8-12-21)17-18-26(23)20-22-13-9-6-10-14-22/h5-14,23-24H,3-4,15-20H2,1-2H3.
What are the key properties of 1,4-dibenzyl-5-(diethoxymethyl)-1,4-diazepane?
1,4-dibenzyl-5-(diethoxymethyl)-1,4-diazepane has a molecular weight of 382.55 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibenzyl-5-(diethoxymethyl)-1,4-diazepane is sourced from PubChem (CID 154685699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).