1,4-diazepan-1-yl(oxolan-2-yl)methanone;hydrochloride

C10H19ClN2O2 — CID 170911517

IUPAC1,4-diazepan-1-yl(oxolan-2-yl)methanone;hydrochloride
SMILESCl.O=C(C1CCCO1)N1CCCNCC1
InChIInChI=1S/C10H18N2O2.ClH/c13-10(9-3-1-8-14-9)12-6-2-4-11-5-7-12;/h9,11H,1-8H2;1H
InChIKeyIUGYUUMVKYIJAU-UHFFFAOYSA-N
MW234.73 g/mol
LogP0.41
Rot. Bonds1

About 1,4-diazepan-1-yl(oxolan-2-yl)methanone;hydrochloride

1,4-diazepan-1-yl(oxolan-2-yl)methanone;hydrochloride (PubChem CID 170911517) has the molecular formula C10H19ClN2O2 and a molecular weight of 234.73 g/mol. Its IUPAC name is 1,4-diazepan-1-yl(oxolan-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl(oxolan-2-yl)methanone;hydrochloride
PubChem CID170911517
Molecular FormulaC10H19ClN2O2
Molecular Weight234.73 g/mol
Exact Mass234.11
IUPAC Name1,4-diazepan-1-yl(oxolan-2-yl)methanone;hydrochloride
SMILESCl.O=C(C1CCCO1)N1CCCNCC1
InChIInChI=1S/C10H18N2O2.ClH/c13-10(9-3-1-8-14-9)12-6-2-4-11-5-7-12;/h9,11H,1-8H2;1H
InChIKeyIUGYUUMVKYIJAU-UHFFFAOYSA-N
XLogP0.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl(oxolan-2-yl)methanone;hydrochloride?
The IUPAC name of 1,4-diazepan-1-yl(oxolan-2-yl)methanone;hydrochloride (CID 170911517) is 1,4-diazepan-1-yl(oxolan-2-yl)methanone;hydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl(oxolan-2-yl)methanone;hydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl(oxolan-2-yl)methanone;hydrochloride is Cl.O=C(C1CCCO1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl(oxolan-2-yl)methanone;hydrochloride?
The InChIKey is IUGYUUMVKYIJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2.ClH/c13-10(9-3-1-8-14-9)12-6-2-4-11-5-7-12;/h9,11H,1-8H2;1H.
What are the key properties of 1,4-diazepan-1-yl(oxolan-2-yl)methanone;hydrochloride?
1,4-diazepan-1-yl(oxolan-2-yl)methanone;hydrochloride has a molecular weight of 234.73 g/mol, XLogP of 0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl(oxolan-2-yl)methanone;hydrochloride is sourced from PubChem (CID 170911517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).