1-(1,4-diazepan-1-yl)-2-(3,4-dimethylpiperazin-1-yl)ethanone

C13H26N4O — CID 63611089

IUPAC1-(1,4-diazepan-1-yl)-2-(3,4-dimethylpiperazin-1-yl)ethanone
SMILESCC1CN(CC(=O)N2CCCNCC2)CCN1C
InChIInChI=1S/C13H26N4O/c1-12-10-16(9-8-15(12)2)11-13(18)17-6-3-4-14-5-7-17/h12,14H,3-11H2,1-2H3
InChIKeyXXUOEIQMHSWBBX-UHFFFAOYSA-N
MW254.38 g/mol
LogP-0.56
Rot. Bonds2

About 1-(1,4-diazepan-1-yl)-2-(3,4-dimethylpiperazin-1-yl)ethanone

1-(1,4-diazepan-1-yl)-2-(3,4-dimethylpiperazin-1-yl)ethanone (PubChem CID 63611089) has the molecular formula C13H26N4O and a molecular weight of 254.38 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-(3,4-dimethylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-(3,4-dimethylpiperazin-1-yl)ethanone
PubChem CID63611089
Molecular FormulaC13H26N4O
Molecular Weight254.38 g/mol
Exact Mass254.21
IUPAC Name1-(1,4-diazepan-1-yl)-2-(3,4-dimethylpiperazin-1-yl)ethanone
SMILESCC1CN(CC(=O)N2CCCNCC2)CCN1C
InChIInChI=1S/C13H26N4O/c1-12-10-16(9-8-15(12)2)11-13(18)17-6-3-4-14-5-7-17/h12,14H,3-11H2,1-2H3
InChIKeyXXUOEIQMHSWBBX-UHFFFAOYSA-N
XLogP-0.56
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(1,4-diazepan-1-yl)ethanone
CID 79937729
1-(1,4-diazepan-1-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 79175503
2-(3-methylpyrrolidin-1-yl)-1-piperazin-1-ylethanone
CID 61226175
2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1-piperazin-1-ylethanone
CID 81199974
1-(1,4-diazepan-1-yl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63611091
2-(4-cyclopentylpiperazin-1-yl)-1-(1,4-diazepan-1-yl)ethanone
CID 62370097
1-(1,4-diazepan-1-yl)-2-[4-(dimethylamino)piperidin-1-yl]ethanone
CID 54981545
ethane;2-[4-(2-hydroxyethyl)-2,6-dimethylpiperazin-1-yl]-1-piperazin-1-ylethanone
CID 170569135
2-(1,4-diazepan-1-yl)-1-(3-ethyl-4-methylpiperazin-1-yl)ethanone
CID 63635976
2-(1,4-diazepan-1-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 55123228
1-piperazin-1-yl-2-pyrrolidin-1-ylethanone
CID 13057079
1-(1,4-diazepan-1-yl)-2-(4,4-diethylpiperidin-1-yl)ethanone
CID 63160661

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-(3,4-dimethylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-(3,4-dimethylpiperazin-1-yl)ethanone (CID 63611089) is 1-(1,4-diazepan-1-yl)-2-(3,4-dimethylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-(3,4-dimethylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-(3,4-dimethylpiperazin-1-yl)ethanone is CC1CN(CC(=O)N2CCCNCC2)CCN1C.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-(3,4-dimethylpiperazin-1-yl)ethanone?
The InChIKey is XXUOEIQMHSWBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O/c1-12-10-16(9-8-15(12)2)11-13(18)17-6-3-4-14-5-7-17/h12,14H,3-11H2,1-2H3.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-(3,4-dimethylpiperazin-1-yl)ethanone?
1-(1,4-diazepan-1-yl)-2-(3,4-dimethylpiperazin-1-yl)ethanone has a molecular weight of 254.38 g/mol, XLogP of -0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-(3,4-dimethylpiperazin-1-yl)ethanone is sourced from PubChem (CID 63611089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).