1-(4-methyl-1,4-diazepan-1-yl)-2-(4-propoxyphenoxy)ethanone

C17H26N2O3 — CID 112791371

IUPAC1-(4-methyl-1,4-diazepan-1-yl)-2-(4-propoxyphenoxy)ethanone
SMILESCCCOc1ccc(OCC(=O)N2CCCN(C)CC2)cc1
InChIInChI=1S/C17H26N2O3/c1-3-13-21-15-5-7-16(8-6-15)22-14-17(20)19-10-4-9-18(2)11-12-19/h5-8H,3-4,9-14H2,1-2H3
InChIKeySMQTXRHGQWCYQW-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.02
Rot. Bonds6

About 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-propoxyphenoxy)ethanone

1-(4-methyl-1,4-diazepan-1-yl)-2-(4-propoxyphenoxy)ethanone (PubChem CID 112791371) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-propoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-(4-methyl-1,4-diazepan-1-yl)-2-(4-propoxyphenoxy)ethanone
PubChem CID112791371
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name1-(4-methyl-1,4-diazepan-1-yl)-2-(4-propoxyphenoxy)ethanone
SMILESCCCOc1ccc(OCC(=O)N2CCCN(C)CC2)cc1
InChIInChI=1S/C17H26N2O3/c1-3-13-21-15-5-7-16(8-6-15)22-14-17(20)19-10-4-9-18(2)11-12-19/h5-8H,3-4,9-14H2,1-2H3
InChIKeySMQTXRHGQWCYQW-UHFFFAOYSA-N
XLogP2.02
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-piperidin-1-yl-2-(4-propoxyphenoxy)ethanone
CID 4732677
2-[4-(aminomethyl)phenoxy]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 28744964
2-(3-butoxyphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 4733176
1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796458
2-[4-(methylamino)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 54909269
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108547509
2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 4961230
1-[2-(4-propoxyphenoxy)acetyl]piperidine-3-carboxylic acid
CID 45429347
3-phenoxy-1-[4-[2-(4-propylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 108546674
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108547166
7-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethoxy]chromen-2-one
CID 78769592
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-propoxyphenoxy)ethanone?
The IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-propoxyphenoxy)ethanone (CID 112791371) is 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-propoxyphenoxy)ethanone.
What is the SMILES notation for 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-propoxyphenoxy)ethanone?
The canonical SMILES for 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-propoxyphenoxy)ethanone is CCCOc1ccc(OCC(=O)N2CCCN(C)CC2)cc1.
What is the InChIKey of 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-propoxyphenoxy)ethanone?
The InChIKey is SMQTXRHGQWCYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-3-13-21-15-5-7-16(8-6-15)22-14-17(20)19-10-4-9-18(2)11-12-19/h5-8H,3-4,9-14H2,1-2H3.
What are the key properties of 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-propoxyphenoxy)ethanone?
1-(4-methyl-1,4-diazepan-1-yl)-2-(4-propoxyphenoxy)ethanone has a molecular weight of 306.41 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-propoxyphenoxy)ethanone is sourced from PubChem (CID 112791371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).