1,4-diazepan-1-yl-[3-(oxolan-2-ylmethoxy)phenyl]methanone;hydrochloride

C17H25ClN2O3 — CID 119414799

IUPAC1,4-diazepan-1-yl-[3-(oxolan-2-ylmethoxy)phenyl]methanone;hydrochloride
SMILESCl.O=C(c1cccc(OCC2CCCO2)c1)N1CCCNCC1
InChIInChI=1S/C17H24N2O3.ClH/c20-17(19-9-3-7-18-8-10-19)14-4-1-5-15(12-14)22-13-16-6-2-11-21-16;/h1,4-5,12,16,18H,2-3,6-11,13H2;1H
InChIKeyOTTSJDMZXZHPLJ-UHFFFAOYSA-N
MW340.85 g/mol
LogP2.10
Rot. Bonds4

About 1,4-diazepan-1-yl-[3-(oxolan-2-ylmethoxy)phenyl]methanone;hydrochloride

1,4-diazepan-1-yl-[3-(oxolan-2-ylmethoxy)phenyl]methanone;hydrochloride (PubChem CID 119414799) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[3-(oxolan-2-ylmethoxy)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[3-(oxolan-2-ylmethoxy)phenyl]methanone;hydrochloride
PubChem CID119414799
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Name1,4-diazepan-1-yl-[3-(oxolan-2-ylmethoxy)phenyl]methanone;hydrochloride
SMILESCl.O=C(c1cccc(OCC2CCCO2)c1)N1CCCNCC1
InChIInChI=1S/C17H24N2O3.ClH/c20-17(19-9-3-7-18-8-10-19)14-4-1-5-15(12-14)22-13-16-6-2-11-21-16;/h1,4-5,12,16,18H,2-3,6-11,13H2;1H
InChIKeyOTTSJDMZXZHPLJ-UHFFFAOYSA-N
XLogP2.10
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-methylpiperazin-1-yl]-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone
CID 124571660
1,4-diazepan-1-yl-[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]methanone
CID 124610969
(4-benzhydrylpiperazin-1-yl)-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]methanone
CID 33395478
1,4-diazepan-1-yl-[3-(2-methoxyethoxy)phenyl]methanone
CID 119414051
[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone
CID 97245326
[4-(3-aminopropoxy)piperidin-1-yl]-[3-(oxolan-2-ylmethoxy)phenyl]methanone
CID 119662009
[2-(4-fluorophenyl)morpholin-4-yl]-[3-(oxolan-2-ylmethoxy)phenyl]methanone
CID 46420143
1-[3-(oxolan-2-ylmethoxy)phenyl]ethanone
CID 24697722
(2S)-1-[3-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 119365942
N-[3-(azepane-1-carbonyl)phenyl]-2-[3-(oxolan-2-ylmethoxy)anilino]acetamide
CID 54828466
(2R)-1-[3-[[(2S)-oxolan-2-yl]methoxy]benzoyl]piperidine-2-carboxylic acid
CID 125118825
(3-ethoxyphenyl)-piperazin-1-ylmethanone
CID 39255484

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[3-(oxolan-2-ylmethoxy)phenyl]methanone;hydrochloride?
The IUPAC name of 1,4-diazepan-1-yl-[3-(oxolan-2-ylmethoxy)phenyl]methanone;hydrochloride (CID 119414799) is 1,4-diazepan-1-yl-[3-(oxolan-2-ylmethoxy)phenyl]methanone;hydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl-[3-(oxolan-2-ylmethoxy)phenyl]methanone;hydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl-[3-(oxolan-2-ylmethoxy)phenyl]methanone;hydrochloride is Cl.O=C(c1cccc(OCC2CCCO2)c1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-[3-(oxolan-2-ylmethoxy)phenyl]methanone;hydrochloride?
The InChIKey is OTTSJDMZXZHPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3.ClH/c20-17(19-9-3-7-18-8-10-19)14-4-1-5-15(12-14)22-13-16-6-2-11-21-16;/h1,4-5,12,16,18H,2-3,6-11,13H2;1H.
What are the key properties of 1,4-diazepan-1-yl-[3-(oxolan-2-ylmethoxy)phenyl]methanone;hydrochloride?
1,4-diazepan-1-yl-[3-(oxolan-2-ylmethoxy)phenyl]methanone;hydrochloride has a molecular weight of 340.85 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[3-(oxolan-2-ylmethoxy)phenyl]methanone;hydrochloride is sourced from PubChem (CID 119414799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).