3,3-diethyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane

C14H30N2O2S — CID 64871817

IUPAC3,3-diethyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane
SMILESCCC1(CC)CN(CCCS(C)(=O)=O)C(C)CCN1
InChIInChI=1S/C14H30N2O2S/c1-5-14(6-2)12-16(13(3)8-9-15-14)10-7-11-19(4,17)18/h13,15H,5-12H2,1-4H3
InChIKeyASLPCZJURBWGOV-UHFFFAOYSA-N
MW290.47 g/mol
LogP1.66
Rot. Bonds6

About 3,3-diethyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane

3,3-diethyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane (PubChem CID 64871817) has the molecular formula C14H30N2O2S and a molecular weight of 290.47 g/mol. Its IUPAC name is 3,3-diethyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name3,3-diethyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane
PubChem CID64871817
Molecular FormulaC14H30N2O2S
Molecular Weight290.47 g/mol
Exact Mass290.20
IUPAC Name3,3-diethyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane
SMILESCCC1(CC)CN(CCCS(C)(=O)=O)C(C)CCN1
InChIInChI=1S/C14H30N2O2S/c1-5-14(6-2)12-16(13(3)8-9-15-14)10-7-11-19(4,17)18/h13,15H,5-12H2,1-4H3
InChIKeyASLPCZJURBWGOV-UHFFFAOYSA-N
XLogP1.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.47
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

10-methyl-11-(3-methylsulfonylpropyl)-7,11-diazaspiro[5.6]dodecane
CID 64869383
5,5-diethyl-2-methyl-1-(2-methylsulfonylethyl)piperazine
CID 64860997
1-(3-ethylsulfonylpropyl)-3,3,7-trimethyl-1,4-diazepane
CID 65096269
3-cyclopropyl-1-(3-ethylsulfonylpropyl)-3,7-dimethyl-1,4-diazepane
CID 65096316
3-tert-butyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane
CID 64870027
2,5,5-triethyl-1-(2-methylsulfonylethyl)piperazine
CID 64861002
10-(2-ethylsulfonylethyl)-9-methyl-6,10-diazaspiro[4.6]undecane
CID 106733398
3,3-diethyl-7-methyl-1-(2-phenoxyethyl)-1,4-diazepane
CID 64871449
2-cyclopropyl-5,5-dimethyl-1-(3-methylsulfonylpropyl)piperazine
CID 64838935
7-methyl-1-(3-methylsulfonylpropyl)-3-phenyl-1,4-diazepane
CID 64869984
3,3-diethyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
CID 64871653
5,5-diethyl-1-(3-ethylsulfonylpropyl)-2-propan-2-ylpiperazine
CID 65097167

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane?
The IUPAC name of 3,3-diethyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane (CID 64871817) is 3,3-diethyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane.
What is the SMILES notation for 3,3-diethyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane?
The canonical SMILES for 3,3-diethyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane is CCC1(CC)CN(CCCS(C)(=O)=O)C(C)CCN1.
What is the InChIKey of 3,3-diethyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane?
The InChIKey is ASLPCZJURBWGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O2S/c1-5-14(6-2)12-16(13(3)8-9-15-14)10-7-11-19(4,17)18/h13,15H,5-12H2,1-4H3.
What are the key properties of 3,3-diethyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane?
3,3-diethyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane has a molecular weight of 290.47 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane is sourced from PubChem (CID 64871817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).