1-ethyl-2,3,3,5,7-pentamethyl-1,4-diazepane

C12H26N2 — CID 174296453

IUPAC1-ethyl-2,3,3,5,7-pentamethyl-1,4-diazepane
SMILESCCN1C(C)CC(C)NC(C)(C)C1C
InChIInChI=1S/C12H26N2/c1-7-14-10(3)8-9(2)13-12(5,6)11(14)4/h9-11,13H,7-8H2,1-6H3
InChIKeyDNWQERJSVFMNIE-UHFFFAOYSA-N
MW198.35 g/mol
LogP2.25
Rot. Bonds1

About 1-ethyl-2,3,3,5,7-pentamethyl-1,4-diazepane

1-ethyl-2,3,3,5,7-pentamethyl-1,4-diazepane (PubChem CID 174296453) has the molecular formula C12H26N2 and a molecular weight of 198.35 g/mol. Its IUPAC name is 1-ethyl-2,3,3,5,7-pentamethyl-1,4-diazepane.

Molecular Properties

Compound Name1-ethyl-2,3,3,5,7-pentamethyl-1,4-diazepane
PubChem CID174296453
Molecular FormulaC12H26N2
Molecular Weight198.35 g/mol
Exact Mass198.21
IUPAC Name1-ethyl-2,3,3,5,7-pentamethyl-1,4-diazepane
SMILESCCN1C(C)CC(C)NC(C)(C)C1C
InChIInChI=1S/C12H26N2/c1-7-14-10(3)8-9(2)13-12(5,6)11(14)4/h9-11,13H,7-8H2,1-6H3
InChIKeyDNWQERJSVFMNIE-UHFFFAOYSA-N
XLogP2.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(3R)-2,2,3-trimethylaziridine
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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,3,3,5,7-pentamethyl-1,4-diazepane?
The IUPAC name of 1-ethyl-2,3,3,5,7-pentamethyl-1,4-diazepane (CID 174296453) is 1-ethyl-2,3,3,5,7-pentamethyl-1,4-diazepane.
What is the SMILES notation for 1-ethyl-2,3,3,5,7-pentamethyl-1,4-diazepane?
The canonical SMILES for 1-ethyl-2,3,3,5,7-pentamethyl-1,4-diazepane is CCN1C(C)CC(C)NC(C)(C)C1C.
What is the InChIKey of 1-ethyl-2,3,3,5,7-pentamethyl-1,4-diazepane?
The InChIKey is DNWQERJSVFMNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2/c1-7-14-10(3)8-9(2)13-12(5,6)11(14)4/h9-11,13H,7-8H2,1-6H3.
What are the key properties of 1-ethyl-2,3,3,5,7-pentamethyl-1,4-diazepane?
1-ethyl-2,3,3,5,7-pentamethyl-1,4-diazepane has a molecular weight of 198.35 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,3,3,5,7-pentamethyl-1,4-diazepane is sourced from PubChem (CID 174296453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).