1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone

C23H28N2O5 — CID 108547925

IUPAC1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCOc1ccccc1OCC(=O)N1CCCN(C(=O)COc2ccc(C)cc2)CC1
InChIInChI=1S/C23H28N2O5/c1-18-8-10-19(11-9-18)29-16-22(26)24-12-5-13-25(15-14-24)23(27)17-30-21-7-4-3-6-20(21)28-2/h3-4,6-11H,5,12-17H2,1-2H3
InChIKeyHKKFOFSGRDTCFM-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.52
Rot. Bonds7

About 1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone

1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone (PubChem CID 108547925) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone
PubChem CID108547925
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCOc1ccccc1OCC(=O)N1CCCN(C(=O)COc2ccc(C)cc2)CC1
InChIInChI=1S/C23H28N2O5/c1-18-8-10-19(11-9-18)29-16-22(26)24-12-5-13-25(15-14-24)23(27)17-30-21-7-4-3-6-20(21)28-2/h3-4,6-11H,5,12-17H2,1-2H3
InChIKeyHKKFOFSGRDTCFM-UHFFFAOYSA-N
XLogP2.52
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethoxyphenoxy)-1-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108536870
1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108546426
2-(4-ethoxyphenyl)-1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108547169
1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796458
2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid
CID 2050367
4-[2-(2-methoxyphenoxy)acetyl]piperazine-1-carbothioamide
CID 2050365
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 78849865
2-(2-methoxyphenoxy)-1-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078931
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536873
2-(2-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 823385
2-(2-methoxyphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108547210
1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110808662

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone?
The IUPAC name of 1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone (CID 108547925) is 1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone is COc1ccccc1OCC(=O)N1CCCN(C(=O)COc2ccc(C)cc2)CC1.
What is the InChIKey of 1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone?
The InChIKey is HKKFOFSGRDTCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-18-8-10-19(11-9-18)29-16-22(26)24-12-5-13-25(15-14-24)23(27)17-30-21-7-4-3-6-20(21)28-2/h3-4,6-11H,5,12-17H2,1-2H3.
What are the key properties of 1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone?
1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone has a molecular weight of 412.49 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 108547925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).