1-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-4-methoxy-4-methylpentan-3-one

C15H30N2O2 — CID 114229024

IUPAC1-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-4-methoxy-4-methylpentan-3-one
SMILESCCC1CN(C)CCCN1CCC(=O)C(C)(C)OC
InChIInChI=1S/C15H30N2O2/c1-6-13-12-16(4)9-7-10-17(13)11-8-14(18)15(2,3)19-5/h13H,6-12H2,1-5H3
InChIKeyZXBNMVDASULYFV-UHFFFAOYSA-N
MW270.42 g/mol
LogP1.79
Rot. Bonds6

About 1-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-4-methoxy-4-methylpentan-3-one

1-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-4-methoxy-4-methylpentan-3-one (PubChem CID 114229024) has the molecular formula C15H30N2O2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 1-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-4-methoxy-4-methylpentan-3-one.

Molecular Properties

Compound Name1-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-4-methoxy-4-methylpentan-3-one
PubChem CID114229024
Molecular FormulaC15H30N2O2
Molecular Weight270.42 g/mol
Exact Mass270.23
IUPAC Name1-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-4-methoxy-4-methylpentan-3-one
SMILESCCC1CN(C)CCCN1CCC(=O)C(C)(C)OC
InChIInChI=1S/C15H30N2O2/c1-6-13-12-16(4)9-7-10-17(13)11-8-14(18)15(2,3)19-5/h13H,6-12H2,1-5H3
InChIKeyZXBNMVDASULYFV-UHFFFAOYSA-N
XLogP1.79
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-4-methoxy-4-methylpentan-3-one?
The IUPAC name of 1-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-4-methoxy-4-methylpentan-3-one (CID 114229024) is 1-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-4-methoxy-4-methylpentan-3-one.
What is the SMILES notation for 1-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-4-methoxy-4-methylpentan-3-one?
The canonical SMILES for 1-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-4-methoxy-4-methylpentan-3-one is CCC1CN(C)CCCN1CCC(=O)C(C)(C)OC.
What is the InChIKey of 1-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-4-methoxy-4-methylpentan-3-one?
The InChIKey is ZXBNMVDASULYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O2/c1-6-13-12-16(4)9-7-10-17(13)11-8-14(18)15(2,3)19-5/h13H,6-12H2,1-5H3.
What are the key properties of 1-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-4-methoxy-4-methylpentan-3-one?
1-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-4-methoxy-4-methylpentan-3-one has a molecular weight of 270.42 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-4-methoxy-4-methylpentan-3-one is sourced from PubChem (CID 114229024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).