2-benzyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane

C17H28N2O — CID 82248534

IUPAC2-benzyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane
SMILESCC(C)OCCN1CCCNCC1Cc1ccccc1
InChIInChI=1S/C17H28N2O/c1-15(2)20-12-11-19-10-6-9-18-14-17(19)13-16-7-4-3-5-8-16/h3-5,7-8,15,17-18H,6,9-14H2,1-2H3
InChIKeyOQJLXWGHLPXPPI-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.32
Rot. Bonds6

About 2-benzyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane

2-benzyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane (PubChem CID 82248534) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 2-benzyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane.

Molecular Properties

Compound Name2-benzyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane
PubChem CID82248534
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name2-benzyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane
SMILESCC(C)OCCN1CCCNCC1Cc1ccccc1
InChIInChI=1S/C17H28N2O/c1-15(2)20-12-11-19-10-6-9-18-14-17(19)13-16-7-4-3-5-8-16/h3-5,7-8,15,17-18H,6,9-14H2,1-2H3
InChIKeyOQJLXWGHLPXPPI-UHFFFAOYSA-N
XLogP2.32
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-1-(2-phenylethyl)-1,4-diazepane
CID 82251349
2-benzyl-1-(2-ethoxyethyl)piperazine
CID 64845833
2-benzyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine
CID 64846826
2-benzyl-1-(3-fluoropropyl)piperazine
CID 81114655
[1-(2-phenoxyethyl)-1,4-diazepan-2-yl]methanol
CID 82244905
2-benzyl-1-(2-methylsulfonylethyl)piperazine
CID 64846831
4-[2-(2-benzylpiperazin-1-yl)ethyl]morpholine
CID 82250577
methyl 3-[2-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propanoate
CID 67626362
(6S)-2-benzyl-1,6-dimethylpiperazine
CID 82396482
1-(2-benzyl-1,4-diazepan-1-yl)pentan-1-one
CID 82248077
(2S)-2-benzyl-1-propylpiperidine
CID 97355928
(2R)-2-benzyl-1-methylsulfonylpiperazine
CID 94990746

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane?
The IUPAC name of 2-benzyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane (CID 82248534) is 2-benzyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane.
What is the SMILES notation for 2-benzyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane?
The canonical SMILES for 2-benzyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane is CC(C)OCCN1CCCNCC1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane?
The InChIKey is OQJLXWGHLPXPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-15(2)20-12-11-19-10-6-9-18-14-17(19)13-16-7-4-3-5-8-16/h3-5,7-8,15,17-18H,6,9-14H2,1-2H3.
What are the key properties of 2-benzyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane?
2-benzyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane has a molecular weight of 276.42 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane is sourced from PubChem (CID 82248534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).