1-(1,4-diazepan-1-yl)-2-phenoxypropan-1-one;hydrochloride

C14H21ClN2O2 — CID 119418324

IUPAC1-(1,4-diazepan-1-yl)-2-phenoxypropan-1-one;hydrochloride
SMILESCC(Oc1ccccc1)C(=O)N1CCCNCC1.Cl
InChIInChI=1S/C14H20N2O2.ClH/c1-12(18-13-6-3-2-4-7-13)14(17)16-10-5-8-15-9-11-16;/h2-4,6-7,12,15H,5,8-11H2,1H3;1H
InChIKeyRPNQNYFWJCCPQD-UHFFFAOYSA-N
MW284.79 g/mol
LogP1.70
Rot. Bonds3

About 1-(1,4-diazepan-1-yl)-2-phenoxypropan-1-one;hydrochloride

1-(1,4-diazepan-1-yl)-2-phenoxypropan-1-one;hydrochloride (PubChem CID 119418324) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-phenoxypropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-phenoxypropan-1-one;hydrochloride
PubChem CID119418324
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name1-(1,4-diazepan-1-yl)-2-phenoxypropan-1-one;hydrochloride
SMILESCC(Oc1ccccc1)C(=O)N1CCCNCC1.Cl
InChIInChI=1S/C14H20N2O2.ClH/c1-12(18-13-6-3-2-4-7-13)14(17)16-10-5-8-15-9-11-16;/h2-4,6-7,12,15H,5,8-11H2,1H3;1H
InChIKeyRPNQNYFWJCCPQD-UHFFFAOYSA-N
XLogP1.70
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenoxy)-1-(1,4-diazepan-1-yl)propan-1-one
CID 119418410
2-(4-phenylphenoxy)-1-[4-[2-(4-phenylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981282
1-(1,4-diazepan-1-yl)-2-(2,4-dichlorophenoxy)propan-1-one;hydrochloride
CID 119414831
1-(1,4-diazepan-1-yl)-3-methyl-2-phenylpentan-1-one;hydrochloride
CID 119414979
2-(2-methoxyphenoxy)-1-piperazin-1-ylpropan-1-one
CID 24705201
2-(3,4-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 24695297
2-[4-(2-hydroxyethyl)phenoxy]-1-piperazin-1-ylpropan-1-one
CID 107708897
(2R)-1-(4-methylpiperidin-1-yl)-2-phenoxypropan-1-one
CID 670229
(2R)-1-[(3S)-3-methylpiperidin-1-yl]-2-phenoxypropan-1-one
CID 669843
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 18161263
(2S)-2-(4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 94299244
2-(4-hydroxyphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 43143333

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-phenoxypropan-1-one;hydrochloride?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-phenoxypropan-1-one;hydrochloride (CID 119418324) is 1-(1,4-diazepan-1-yl)-2-phenoxypropan-1-one;hydrochloride.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-phenoxypropan-1-one;hydrochloride?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-phenoxypropan-1-one;hydrochloride is CC(Oc1ccccc1)C(=O)N1CCCNCC1.Cl.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-phenoxypropan-1-one;hydrochloride?
The InChIKey is RPNQNYFWJCCPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2.ClH/c1-12(18-13-6-3-2-4-7-13)14(17)16-10-5-8-15-9-11-16;/h2-4,6-7,12,15H,5,8-11H2,1H3;1H.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-phenoxypropan-1-one;hydrochloride?
1-(1,4-diazepan-1-yl)-2-phenoxypropan-1-one;hydrochloride has a molecular weight of 284.79 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-phenoxypropan-1-one;hydrochloride is sourced from PubChem (CID 119418324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).