3-(1,4-diazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one

C15H22N2O2 — CID 82064884

IUPAC3-(1,4-diazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)CCN2CCCNCC2)cc1
InChIInChI=1S/C15H22N2O2/c1-19-14-5-3-13(4-6-14)15(18)7-11-17-10-2-8-16-9-12-17/h3-6,16H,2,7-12H2,1H3
InChIKeyXBTJSBPXUNZDQA-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.56
Rot. Bonds5

About 3-(1,4-diazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one

3-(1,4-diazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one (PubChem CID 82064884) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-(1,4-diazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one
PubChem CID82064884
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3-(1,4-diazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)CCN2CCCNCC2)cc1
InChIInChI=1S/C15H22N2O2/c1-19-14-5-3-13(4-6-14)15(18)7-11-17-10-2-8-16-9-12-17/h3-6,16H,2,7-12H2,1H3
InChIKeyXBTJSBPXUNZDQA-UHFFFAOYSA-N
XLogP1.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,4-diazepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-one
CID 82064893
1-(4-methylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064813
1-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride
CID 119415930
1-(4-methoxyphenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
CID 119401755
1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one;hydrochloride
CID 24761516
1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propan-1-one
CID 2984720
1-(3-amino-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064899
1-(4-methoxy-2,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82136471
ethyl 4-[3-(4-methoxyphenyl)-3-oxopropyl]piperazine-1-carboxylate chloride
CID 53350490
1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(1,4-diazepan-1-yl)propan-1-one
CID 94724136
3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride
CID 52997576
3-piperazin-1-yl-1-(4-propylsulfanylphenyl)propan-1-one
CID 82264418

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 3-(1,4-diazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one (CID 82064884) is 3-(1,4-diazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 3-(1,4-diazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 3-(1,4-diazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one is COc1ccc(C(=O)CCN2CCCNCC2)cc1.
What is the InChIKey of 3-(1,4-diazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one?
The InChIKey is XBTJSBPXUNZDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-19-14-5-3-13(4-6-14)15(18)7-11-17-10-2-8-16-9-12-17/h3-6,16H,2,7-12H2,1H3.
What are the key properties of 3-(1,4-diazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one?
3-(1,4-diazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one has a molecular weight of 262.35 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 82064884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).