1-[(5,5-dimethyloxolan-2-yl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane

C17H34N2O — CID 116524616

IUPAC1-[(5,5-dimethyloxolan-2-yl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane
SMILESCCC1(CC)CN(CC2CCC(C)(C)O2)C(C)CCN1
InChIInChI=1S/C17H34N2O/c1-6-17(7-2)13-19(14(3)9-11-18-17)12-15-8-10-16(4,5)20-15/h14-15,18H,6-13H2,1-5H3
InChIKeyZOAGNRQTFWIFMR-UHFFFAOYSA-N
MW282.47 g/mol
LogP3.19
Rot. Bonds4

About 1-[(5,5-dimethyloxolan-2-yl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane

1-[(5,5-dimethyloxolan-2-yl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane (PubChem CID 116524616) has the molecular formula C17H34N2O and a molecular weight of 282.47 g/mol. Its IUPAC name is 1-[(5,5-dimethyloxolan-2-yl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(5,5-dimethyloxolan-2-yl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane
PubChem CID116524616
Molecular FormulaC17H34N2O
Molecular Weight282.47 g/mol
Exact Mass282.27
IUPAC Name1-[(5,5-dimethyloxolan-2-yl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane
SMILESCCC1(CC)CN(CC2CCC(C)(C)O2)C(C)CCN1
InChIInChI=1S/C17H34N2O/c1-6-17(7-2)13-19(14(3)9-11-18-17)12-15-8-10-16(4,5)20-15/h14-15,18H,6-13H2,1-5H3
InChIKeyZOAGNRQTFWIFMR-UHFFFAOYSA-N
XLogP3.19
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[2-[(2S,4R)-4-fluoro-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidin-1-yl]ethyl]-1-propan-2-yl-1,4-diazepane
CID 169889737
N-[[5-(azepan-1-ylmethyl)oxolan-2-yl]methyl]-2-methylpropan-2-amine
CID 55070169
2-N-(cyclohexylmethyl)-2-N-methyl-1-N-(oxolan-2-ylmethyl)propane-1,2-diamine
CID 55087473
2-N,2-diethyl-4-methyl-2-N-(oxolan-2-ylmethyl)hexane-1,2-diamine
CID 61433571
5-Ethyl-1-[1-(oxolan-2-yl)ethyl]-1,4-diazepane
CID 61549800
6-Methyl-1-[1-(oxolan-2-yl)ethyl]-1,4-diazepane
CID 61549845
5-Methyl-1-[1-(oxolan-2-yl)ethyl]-1,4-diazepane
CID 61549846
1-[1-(Oxolan-2-yl)ethyl]-1,4-diazepane
CID 61551754
5-Ethyl-1-(oxolan-2-ylmethyl)-1,4-diazepane
CID 61552156
5-Methyl-1-(oxolan-2-ylmethyl)-1,4-diazepane
CID 61552191
2-methyl-N-[[5-[(4-methyl-1,4-diazepan-1-yl)methyl]oxolan-2-yl]methyl]propan-1-amine
CID 62417098
N-[[5-[(4-methyl-1,4-diazepan-1-yl)methyl]oxolan-2-yl]methyl]propan-2-amine
CID 62419964

Frequently Asked Questions

What is the IUPAC name of 1-[(5,5-dimethyloxolan-2-yl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane?
The IUPAC name of 1-[(5,5-dimethyloxolan-2-yl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane (CID 116524616) is 1-[(5,5-dimethyloxolan-2-yl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(5,5-dimethyloxolan-2-yl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane?
The canonical SMILES for 1-[(5,5-dimethyloxolan-2-yl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane is CCC1(CC)CN(CC2CCC(C)(C)O2)C(C)CCN1.
What is the InChIKey of 1-[(5,5-dimethyloxolan-2-yl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane?
The InChIKey is ZOAGNRQTFWIFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O/c1-6-17(7-2)13-19(14(3)9-11-18-17)12-15-8-10-16(4,5)20-15/h14-15,18H,6-13H2,1-5H3.
What are the key properties of 1-[(5,5-dimethyloxolan-2-yl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane?
1-[(5,5-dimethyloxolan-2-yl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane has a molecular weight of 282.47 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,5-dimethyloxolan-2-yl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane is sourced from PubChem (CID 116524616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).