2-(1,4-diazepan-1-yl)-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone

C15H28N4O — CID 63167161

IUPAC2-(1,4-diazepan-1-yl)-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone
SMILESO=C(CN1CCCNCC1)N1CCC(N2CCCC2)C1
InChIInChI=1S/C15H28N4O/c20-15(13-17-7-3-5-16-6-11-17)19-10-4-14(12-19)18-8-1-2-9-18/h14,16H,1-13H2
InChIKeyOAKHKFNKTVQJLH-UHFFFAOYSA-N
MW280.42 g/mol
LogP-0.02
Rot. Bonds3

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

2-(1,4-diazepan-1-yl)-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone (PubChem CID 63167161) has the molecular formula C15H28N4O and a molecular weight of 280.42 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone
PubChem CID63167161
Molecular FormulaC15H28N4O
Molecular Weight280.42 g/mol
Exact Mass280.23
IUPAC Name2-(1,4-diazepan-1-yl)-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone
SMILESO=C(CN1CCCNCC1)N1CCC(N2CCCC2)C1
InChIInChI=1S/C15H28N4O/c20-15(13-17-7-3-5-16-6-11-17)19-10-4-14(12-19)18-8-1-2-9-18/h14,16H,1-13H2
InChIKeyOAKHKFNKTVQJLH-UHFFFAOYSA-N
XLogP-0.02
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-piperazin-1-ylethanone
CID 55166951
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-(1,4-diazepan-1-yl)-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone
CID 106668995
2-(1,4-diazepan-1-yl)-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone
CID 63166632
2-(1,4-diazepan-1-yl)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 64598090
1-(3-piperidin-1-ylpyrrolidin-1-yl)-2-piperidin-4-ylsulfanylethanone
CID 114627527
2-(4-cyclopentylpiperazin-1-yl)-1-(1,4-diazepan-1-yl)ethanone
CID 62370097
2-(1,4-diazepan-1-yl)-1-(3-phenylpyrrolidin-1-yl)ethanone
CID 62833293
1-piperazin-1-yl-2-pyrrolidin-1-ylethanone
CID 13057079
2-piperazin-1-yl-1-(4-piperidin-4-ylpiperazin-1-yl)ethanone
CID 170084161
(3S)-1-(2-piperazin-1-ylacetyl)piperidine-3-carboxylic acid
CID 81125395
2-cycloheptyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997204

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-(1,4-diazepan-1-yl)-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone (CID 63167161) is 2-(1,4-diazepan-1-yl)-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone is O=C(CN1CCCNCC1)N1CCC(N2CCCC2)C1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone?
The InChIKey is OAKHKFNKTVQJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O/c20-15(13-17-7-3-5-16-6-11-17)19-10-4-14(12-19)18-8-1-2-9-18/h14,16H,1-13H2.
What are the key properties of 2-(1,4-diazepan-1-yl)-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone?
2-(1,4-diazepan-1-yl)-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone has a molecular weight of 280.42 g/mol, XLogP of -0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 63167161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).