3-(1,4-diazepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-one

C16H24N2O3 — CID 82064893

IUPAC3-(1,4-diazepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-one
SMILESCOc1ccc(OC)c(C(=O)CCN2CCCNCC2)c1
InChIInChI=1S/C16H24N2O3/c1-20-13-4-5-16(21-2)14(12-13)15(19)6-10-18-9-3-7-17-8-11-18/h4-5,12,17H,3,6-11H2,1-2H3
InChIKeyLCZMXBABZPJATA-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.57
Rot. Bonds6

About 3-(1,4-diazepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-one

3-(1,4-diazepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-one (PubChem CID 82064893) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-(1,4-diazepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-one
PubChem CID82064893
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-(1,4-diazepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-one
SMILESCOc1ccc(OC)c(C(=O)CCN2CCCNCC2)c1
InChIInChI=1S/C16H24N2O3/c1-20-13-4-5-16(21-2)14(12-13)15(19)6-10-18-9-3-7-17-8-11-18/h4-5,12,17H,3,6-11H2,1-2H3
InChIKeyLCZMXBABZPJATA-UHFFFAOYSA-N
XLogP1.57
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,4-diazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one
CID 82064884
3-(1,4-diazepan-1-yl)-1-(2-ethoxy-5-methylphenyl)propan-1-one
CID 82136479
1-(2-methoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064831
1-(5-chloro-2,4-dimethoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82268072
2-(aziridin-1-yl)-1-(2,5-dimethoxyphenyl)ethanone
CID 94683814
2-(1,4-diazepan-1-yl)-N-(2,5-dimethoxyphenyl)acetamide;hydrochloride
CID 119906303
1-(3-amino-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064899
(2,5-dimethoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119401629
2-(2,5-dimethoxyphenyl)-N-(2-piperazin-1-ylethyl)acetamide
CID 119446777
1-(4-methoxy-2,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82136471
3-amino-1-(2,5-dimethoxyphenyl)propan-1-one
CID 10149089
1-(2,5-dimethoxyphenyl)-2-piperidin-3-ylethanone
CID 116564241

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-one?
The IUPAC name of 3-(1,4-diazepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-one (CID 82064893) is 3-(1,4-diazepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-one.
What is the SMILES notation for 3-(1,4-diazepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-one?
The canonical SMILES for 3-(1,4-diazepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-one is COc1ccc(OC)c(C(=O)CCN2CCCNCC2)c1.
What is the InChIKey of 3-(1,4-diazepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-one?
The InChIKey is LCZMXBABZPJATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-20-13-4-5-16(21-2)14(12-13)15(19)6-10-18-9-3-7-17-8-11-18/h4-5,12,17H,3,6-11H2,1-2H3.
What are the key properties of 3-(1,4-diazepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-one?
3-(1,4-diazepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-one has a molecular weight of 292.38 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-one is sourced from PubChem (CID 82064893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).