2-(1,4-diazepan-1-yl)-1-(2-phenylcyclopropyl)ethanone

C16H22N2O — CID 116565467

IUPAC2-(1,4-diazepan-1-yl)-1-(2-phenylcyclopropyl)ethanone
SMILESO=C(CN1CCCNCC1)C1CC1c1ccccc1
InChIInChI=1S/C16H22N2O/c19-16(12-18-9-4-7-17-8-10-18)15-11-14(15)13-5-2-1-3-6-13/h1-3,5-6,14-15,17H,4,7-12H2
InChIKeyOUOYQVQQIUPVDC-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.65
Rot. Bonds4

About 2-(1,4-diazepan-1-yl)-1-(2-phenylcyclopropyl)ethanone

2-(1,4-diazepan-1-yl)-1-(2-phenylcyclopropyl)ethanone (PubChem CID 116565467) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-1-(2-phenylcyclopropyl)ethanone.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-1-(2-phenylcyclopropyl)ethanone
PubChem CID116565467
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name2-(1,4-diazepan-1-yl)-1-(2-phenylcyclopropyl)ethanone
SMILESO=C(CN1CCCNCC1)C1CC1c1ccccc1
InChIInChI=1S/C16H22N2O/c19-16(12-18-9-4-7-17-8-10-18)15-11-14(15)13-5-2-1-3-6-13/h1-3,5-6,14-15,17H,4,7-12H2
InChIKeyOUOYQVQQIUPVDC-UHFFFAOYSA-N
XLogP1.65
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-1-(2-phenylcyclopropyl)ethanone?
The IUPAC name of 2-(1,4-diazepan-1-yl)-1-(2-phenylcyclopropyl)ethanone (CID 116565467) is 2-(1,4-diazepan-1-yl)-1-(2-phenylcyclopropyl)ethanone.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-1-(2-phenylcyclopropyl)ethanone?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-1-(2-phenylcyclopropyl)ethanone is O=C(CN1CCCNCC1)C1CC1c1ccccc1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-1-(2-phenylcyclopropyl)ethanone?
The InChIKey is OUOYQVQQIUPVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c19-16(12-18-9-4-7-17-8-10-18)15-11-14(15)13-5-2-1-3-6-13/h1-3,5-6,14-15,17H,4,7-12H2.
What are the key properties of 2-(1,4-diazepan-1-yl)-1-(2-phenylcyclopropyl)ethanone?
2-(1,4-diazepan-1-yl)-1-(2-phenylcyclopropyl)ethanone has a molecular weight of 258.36 g/mol, XLogP of 1.65, 4 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-(2-phenylcyclopropyl)ethanone is sourced from PubChem (CID 116565467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).