1-(6-hydroxy-1,4-diazepan-1-yl)-2-methoxypropan-1-one

C9H18N2O3 — CID 130542321

IUPAC1-(6-hydroxy-1,4-diazepan-1-yl)-2-methoxypropan-1-one
SMILESCOC(C)C(=O)N1CCNCC(O)C1
InChIInChI=1S/C9H18N2O3/c1-7(14-2)9(13)11-4-3-10-5-8(12)6-11/h7-8,10,12H,3-6H2,1-2H3
InChIKeyNJRWFKUXWKTDFU-UHFFFAOYSA-N
MW202.25 g/mol
LogP-1.19
Rot. Bonds2

About 1-(6-hydroxy-1,4-diazepan-1-yl)-2-methoxypropan-1-one

1-(6-hydroxy-1,4-diazepan-1-yl)-2-methoxypropan-1-one (PubChem CID 130542321) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is 1-(6-hydroxy-1,4-diazepan-1-yl)-2-methoxypropan-1-one.

Molecular Properties

Compound Name1-(6-hydroxy-1,4-diazepan-1-yl)-2-methoxypropan-1-one
PubChem CID130542321
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name1-(6-hydroxy-1,4-diazepan-1-yl)-2-methoxypropan-1-one
SMILESCOC(C)C(=O)N1CCNCC(O)C1
InChIInChI=1S/C9H18N2O3/c1-7(14-2)9(13)11-4-3-10-5-8(12)6-11/h7-8,10,12H,3-6H2,1-2H3
InChIKeyNJRWFKUXWKTDFU-UHFFFAOYSA-N
XLogP-1.19
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxy-1,4-diazepan-1-yl)-2-methoxypropan-1-one?
The IUPAC name of 1-(6-hydroxy-1,4-diazepan-1-yl)-2-methoxypropan-1-one (CID 130542321) is 1-(6-hydroxy-1,4-diazepan-1-yl)-2-methoxypropan-1-one.
What is the SMILES notation for 1-(6-hydroxy-1,4-diazepan-1-yl)-2-methoxypropan-1-one?
The canonical SMILES for 1-(6-hydroxy-1,4-diazepan-1-yl)-2-methoxypropan-1-one is COC(C)C(=O)N1CCNCC(O)C1.
What is the InChIKey of 1-(6-hydroxy-1,4-diazepan-1-yl)-2-methoxypropan-1-one?
The InChIKey is NJRWFKUXWKTDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-7(14-2)9(13)11-4-3-10-5-8(12)6-11/h7-8,10,12H,3-6H2,1-2H3.
What are the key properties of 1-(6-hydroxy-1,4-diazepan-1-yl)-2-methoxypropan-1-one?
1-(6-hydroxy-1,4-diazepan-1-yl)-2-methoxypropan-1-one has a molecular weight of 202.25 g/mol, XLogP of -1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxy-1,4-diazepan-1-yl)-2-methoxypropan-1-one is sourced from PubChem (CID 130542321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).