1-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride

C17H25ClN2O3 — CID 119415930

IUPAC1-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride
SMILESCOc1ccc(C(=O)CCCC(=O)N2CCCNCC2)cc1.Cl
InChIInChI=1S/C17H24N2O3.ClH/c1-22-15-8-6-14(7-9-15)16(20)4-2-5-17(21)19-12-3-10-18-11-13-19;/h6-9,18H,2-5,10-13H2,1H3;1H
InChIKeyHSSSETMNJJNDQM-UHFFFAOYSA-N
MW340.85 g/mol
LogP2.29
Rot. Bonds6

About 1-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride

1-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride (PubChem CID 119415930) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride
PubChem CID119415930
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Name1-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride
SMILESCOc1ccc(C(=O)CCCC(=O)N2CCCNCC2)cc1.Cl
InChIInChI=1S/C17H24N2O3.ClH/c1-22-15-8-6-14(7-9-15)16(20)4-2-5-17(21)19-12-3-10-18-11-13-19;/h6-9,18H,2-5,10-13H2,1H3;1H
InChIKeyHSSSETMNJJNDQM-UHFFFAOYSA-N
XLogP2.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxyphenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
CID 119401755
1-(4-ethylpiperazin-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione
CID 110298179
3-(1,4-diazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one
CID 82064884
4-(4-methoxyphenoxy)-1-piperazin-1-ylbutan-1-one
CID 39284680
(3S)-1-[5-(4-methoxyphenyl)-5-oxopentanoyl]piperidine-3-carboxylic acid
CID 120684511
1-(1,4-diazepan-1-yl)-4-phenylbutane-1,4-dione;hydrochloride
CID 119418359
(4-butanoylphenyl) 1,4-diazepane-1-carboxylate
CID 123580581
1-(2,3-dimethylpiperazin-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride
CID 120569587
1-(1,4-diazepan-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride
CID 119416709
1-[4-(3-aminopropoxy)piperidin-1-yl]-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride
CID 119662784
4-(2-ethyl-4-methoxyphenyl)-1-piperazin-1-ylbutan-1-one
CID 83941549
N,N-diethyl-4-[5-(4-methoxyphenyl)-5-oxopentanoyl]piperazine-1-sulfonamide
CID 55909256

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride?
The IUPAC name of 1-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride (CID 119415930) is 1-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride is COc1ccc(C(=O)CCCC(=O)N2CCCNCC2)cc1.Cl.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride?
The InChIKey is HSSSETMNJJNDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3.ClH/c1-22-15-8-6-14(7-9-15)16(20)4-2-5-17(21)19-12-3-10-18-11-13-19;/h6-9,18H,2-5,10-13H2,1H3;1H.
What are the key properties of 1-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride?
1-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride has a molecular weight of 340.85 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride is sourced from PubChem (CID 119415930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).