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

C14H28N4O — CID 63611091

IUPAC1-(1,4-diazepan-1-yl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)N2CCCNCC2)CC1(C)C
InChIInChI=1S/C14H28N4O/c1-14(2)12-17(10-9-16(14)3)11-13(19)18-7-4-5-15-6-8-18/h15H,4-12H2,1-3H3
InChIKeySRWZSBBWGIJOCB-UHFFFAOYSA-N
MW268.40 g/mol
LogP-0.17
Rot. Bonds2

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

1-(1,4-diazepan-1-yl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone (PubChem CID 63611091) has the molecular formula C14H28N4O and a molecular weight of 268.40 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
PubChem CID63611091
Molecular FormulaC14H28N4O
Molecular Weight268.40 g/mol
Exact Mass268.23
IUPAC Name1-(1,4-diazepan-1-yl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)N2CCCNCC2)CC1(C)C
InChIInChI=1S/C14H28N4O/c1-14(2)12-17(10-9-16(14)3)11-13(19)18-7-4-5-15-6-8-18/h15H,4-12H2,1-3H3
InChIKeySRWZSBBWGIJOCB-UHFFFAOYSA-N
XLogP-0.17
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-piperazin-1-yl-3-(3,3,4-trimethylpiperazin-1-yl)propan-1-one
CID 63608644
1-(1,4-diazepan-1-yl)-2-(4,4-diethylpiperidin-1-yl)ethanone
CID 63160661
2-(1,4-diazepan-1-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 55123228
1-(1,4-diazepan-1-yl)-2-(3,4-dimethylpiperazin-1-yl)ethanone
CID 63611089
1-(1,4-diazepan-1-yl)-2-[4-(dimethylamino)piperidin-1-yl]ethanone
CID 54981545
1-piperazin-1-yl-2-pyrrolidin-1-ylethanone
CID 13057079
2-(4-cyclopentylpiperazin-1-yl)-1-(1,4-diazepan-1-yl)ethanone
CID 62370097
1-(1,4-diazepan-1-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 79175503
1-(1,4-diazepan-1-yl)butan-1-one
CID 10631004
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
2-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;hydrochloride
CID 120898244
2-(4-benzylpiperazin-1-yl)-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride
CID 119414859

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone (CID 63611091) is 1-(1,4-diazepan-1-yl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone is CN1CCN(CC(=O)N2CCCNCC2)CC1(C)C.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone?
The InChIKey is SRWZSBBWGIJOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O/c1-14(2)12-17(10-9-16(14)3)11-13(19)18-7-4-5-15-6-8-18/h15H,4-12H2,1-3H3.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone?
1-(1,4-diazepan-1-yl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone has a molecular weight of 268.40 g/mol, XLogP of -0.17, 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-(3,3,4-trimethylpiperazin-1-yl)ethanone is sourced from PubChem (CID 63611091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).