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

C17H25N3O — CID 62833293

IUPAC2-(1,4-diazepan-1-yl)-1-(3-phenylpyrrolidin-1-yl)ethanone
SMILESO=C(CN1CCCNCC1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C17H25N3O/c21-17(14-19-10-4-8-18-9-12-19)20-11-7-16(13-20)15-5-2-1-3-6-15/h1-3,5-6,16,18H,4,7-14H2
InChIKeyCLJDQXXCLJDSOQ-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.30
Rot. Bonds3

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

2-(1,4-diazepan-1-yl)-1-(3-phenylpyrrolidin-1-yl)ethanone (PubChem CID 62833293) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-1-(3-phenylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-1-(3-phenylpyrrolidin-1-yl)ethanone
PubChem CID62833293
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-(1,4-diazepan-1-yl)-1-(3-phenylpyrrolidin-1-yl)ethanone
SMILESO=C(CN1CCCNCC1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C17H25N3O/c21-17(14-19-10-4-8-18-9-12-19)20-11-7-16(13-20)15-5-2-1-3-6-15/h1-3,5-6,16,18H,4,7-14H2
InChIKeyCLJDQXXCLJDSOQ-UHFFFAOYSA-N
XLogP1.30
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-phenylpiperidin-1-yl)-2-piperazin-1-ylethanone
CID 22355892
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(3R)-3-phenylpyrrolidin-1-yl]ethanone
CID 95592150
2-(1,4-diazepan-1-yl)-1-(1,3-dihydroisoindol-2-yl)ethanone
CID 62833648
2-(1,4-diazepan-1-yl)-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone
CID 106668995
2-(1,4-diazepan-1-yl)-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone
CID 63167161
2-[2-oxo-2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]isoindole-1,3-dione
CID 784159
4-methyl-1-(3-phenylpyrrolidin-1-yl)pentan-1-one
CID 60605253
2-(4-methylpiperazin-1-yl)-1-(4-phenylpiperidin-1-yl)ethanone
CID 141171395
2-(1,4-diazepan-1-yl)-1-(2-phenylcyclopropyl)ethanone
CID 116565467
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-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-phenylpiperidin-1-yl)ethanone
CID 77083575

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-1-(3-phenylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-(1,4-diazepan-1-yl)-1-(3-phenylpyrrolidin-1-yl)ethanone (CID 62833293) is 2-(1,4-diazepan-1-yl)-1-(3-phenylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-1-(3-phenylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-1-(3-phenylpyrrolidin-1-yl)ethanone is O=C(CN1CCCNCC1)N1CCC(c2ccccc2)C1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-1-(3-phenylpyrrolidin-1-yl)ethanone?
The InChIKey is CLJDQXXCLJDSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c21-17(14-19-10-4-8-18-9-12-19)20-11-7-16(13-20)15-5-2-1-3-6-15/h1-3,5-6,16,18H,4,7-14H2.
What are the key properties of 2-(1,4-diazepan-1-yl)-1-(3-phenylpyrrolidin-1-yl)ethanone?
2-(1,4-diazepan-1-yl)-1-(3-phenylpyrrolidin-1-yl)ethanone has a molecular weight of 287.41 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-1-(3-phenylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 62833293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).