1,4-bis(2-phenoxyethyl)-1,4-diazepane

C21H28N2O2 — CID 58861609

IUPAC1,4-bis(2-phenoxyethyl)-1,4-diazepane
SMILESc1ccc(OCCN2CCCN(CCOc3ccccc3)CC2)cc1
InChIInChI=1S/C21H28N2O2/c1-3-8-20(9-4-1)24-18-16-22-12-7-13-23(15-14-22)17-19-25-21-10-5-2-6-11-21/h1-6,8-11H,7,12-19H2
InChIKeyPAUOUUNWNMQXKH-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.15
Rot. Bonds8

About 1,4-bis(2-phenoxyethyl)-1,4-diazepane

1,4-bis(2-phenoxyethyl)-1,4-diazepane (PubChem CID 58861609) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1,4-bis(2-phenoxyethyl)-1,4-diazepane.

Molecular Properties

Compound Name1,4-bis(2-phenoxyethyl)-1,4-diazepane
PubChem CID58861609
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name1,4-bis(2-phenoxyethyl)-1,4-diazepane
SMILESc1ccc(OCCN2CCCN(CCOc3ccccc3)CC2)cc1
InChIInChI=1S/C21H28N2O2/c1-3-8-20(9-4-1)24-18-16-22-12-7-13-23(15-14-22)17-19-25-21-10-5-2-6-11-21/h1-6,8-11H,7,12-19H2
InChIKeyPAUOUUNWNMQXKH-UHFFFAOYSA-N
XLogP3.15
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chloroethyl)-4-(2-phenoxyethyl)-1,4-diazepane
CID 63387533
1-(2-bromoethyl)-4-(2-phenoxyethyl)piperazine
CID 80674242
1-(2-bromoethyl)-4-(3-phenoxypropyl)-1,4-diazepane
CID 80668169
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
cyclopropyl-[4-(2-phenoxyethyl)-1,4-diazepan-1-yl]methanone
CID 165435335
1-(2-phenoxyethyl)piperidin-4-one
CID 70278679
1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride
CID 155568603
1-(2-methylsulfonylethyl)-4-(2-phenoxyethyl)piperazine
CID 78792856
1-[2-(3-phenylphenoxy)ethyl]piperidine
CID 58483782
4-[4-(2-phenoxyethyl)piperazin-1-yl]butanoic acid
CID 119134542
1-(2-phenoxyethyl)-4-(2-phenylethenyl)piperazine
CID 174650325
1-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]cyclohexan-1-ol
CID 110905104

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2-phenoxyethyl)-1,4-diazepane?
The IUPAC name of 1,4-bis(2-phenoxyethyl)-1,4-diazepane (CID 58861609) is 1,4-bis(2-phenoxyethyl)-1,4-diazepane.
What is the SMILES notation for 1,4-bis(2-phenoxyethyl)-1,4-diazepane?
The canonical SMILES for 1,4-bis(2-phenoxyethyl)-1,4-diazepane is c1ccc(OCCN2CCCN(CCOc3ccccc3)CC2)cc1.
What is the InChIKey of 1,4-bis(2-phenoxyethyl)-1,4-diazepane?
The InChIKey is PAUOUUNWNMQXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-3-8-20(9-4-1)24-18-16-22-12-7-13-23(15-14-22)17-19-25-21-10-5-2-6-11-21/h1-6,8-11H,7,12-19H2.
What are the key properties of 1,4-bis(2-phenoxyethyl)-1,4-diazepane?
1,4-bis(2-phenoxyethyl)-1,4-diazepane has a molecular weight of 340.47 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-phenoxyethyl)-1,4-diazepane is sourced from PubChem (CID 58861609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).