1-[6-(methylaminomethyl)-4-propanoyl-1,4-diazepan-1-yl]propan-1-one

C13H25N3O2 — CID 59110263

IUPAC1-[6-(methylaminomethyl)-4-propanoyl-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)CC)CC(CNC)C1
InChIInChI=1S/C13H25N3O2/c1-4-12(17)15-6-7-16(13(18)5-2)10-11(9-15)8-14-3/h11,14H,4-10H2,1-3H3
InChIKeyQMAIIOQJBXTWPE-UHFFFAOYSA-N
MW255.36 g/mol
LogP0.31
Rot. Bonds4

About 1-[6-(methylaminomethyl)-4-propanoyl-1,4-diazepan-1-yl]propan-1-one

1-[6-(methylaminomethyl)-4-propanoyl-1,4-diazepan-1-yl]propan-1-one (PubChem CID 59110263) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-[6-(methylaminomethyl)-4-propanoyl-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[6-(methylaminomethyl)-4-propanoyl-1,4-diazepan-1-yl]propan-1-one
PubChem CID59110263
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name1-[6-(methylaminomethyl)-4-propanoyl-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)CC)CC(CNC)C1
InChIInChI=1S/C13H25N3O2/c1-4-12(17)15-6-7-16(13(18)5-2)10-11(9-15)8-14-3/h11,14H,4-10H2,1-3H3
InChIKeyQMAIIOQJBXTWPE-UHFFFAOYSA-N
XLogP0.31
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(methylaminomethyl)-4-propanoyl-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[6-(methylaminomethyl)-4-propanoyl-1,4-diazepan-1-yl]propan-1-one (CID 59110263) is 1-[6-(methylaminomethyl)-4-propanoyl-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[6-(methylaminomethyl)-4-propanoyl-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[6-(methylaminomethyl)-4-propanoyl-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCN(C(=O)CC)CC(CNC)C1.
What is the InChIKey of 1-[6-(methylaminomethyl)-4-propanoyl-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is QMAIIOQJBXTWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-4-12(17)15-6-7-16(13(18)5-2)10-11(9-15)8-14-3/h11,14H,4-10H2,1-3H3.
What are the key properties of 1-[6-(methylaminomethyl)-4-propanoyl-1,4-diazepan-1-yl]propan-1-one?
1-[6-(methylaminomethyl)-4-propanoyl-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 255.36 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(methylaminomethyl)-4-propanoyl-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 59110263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).