ethyl 4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate

C18H26N2O4 — CID 110808925

IUPACethyl 4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)Cc2ccc(OCC)cc2)CC1
InChIInChI=1S/C18H26N2O4/c1-3-23-16-8-6-15(7-9-16)14-17(21)19-10-5-11-20(13-12-19)18(22)24-4-2/h6-9H,3-5,10-14H2,1-2H3
InChIKeyJDSWFWAUEYHDKJ-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.32
Rot. Bonds5

About ethyl 4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate

ethyl 4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate (PubChem CID 110808925) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is ethyl 4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
PubChem CID110808925
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Nameethyl 4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)Cc2ccc(OCC)cc2)CC1
InChIInChI=1S/C18H26N2O4/c1-3-23-16-8-6-15(7-9-16)14-17(21)19-10-5-11-20(13-12-19)18(22)24-4-2/h6-9H,3-5,10-14H2,1-2H3
InChIKeyJDSWFWAUEYHDKJ-UHFFFAOYSA-N
XLogP2.32
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-(4-ethoxyphenyl)acetyl]piperazine-1-carboxylate
CID 78784884
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108547166
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 108545578
1-(4-aminopiperazin-1-yl)-2-(4-ethoxyphenyl)ethanone
CID 82365897
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 108543695
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one
CID 108547165
ethyl 4-[2-(4-ethylphenyl)acetyl]piperazine-1-carboxylate
CID 99623799
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108547153
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546051
2-(4-ethoxyphenyl)-1-[4-[(2-methylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 139599072
2-(4-ethoxyphenyl)-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55461138
ethyl 4-[2-(4-propan-2-ylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110809130

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate (CID 110808925) is ethyl 4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCN(C(=O)Cc2ccc(OCC)cc2)CC1.
What is the InChIKey of ethyl 4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate?
The InChIKey is JDSWFWAUEYHDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-3-23-16-8-6-15(7-9-16)14-17(21)19-10-5-11-20(13-12-19)18(22)24-4-2/h6-9H,3-5,10-14H2,1-2H3.
What are the key properties of ethyl 4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate?
ethyl 4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110808925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).