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

C18H26N2O5 — CID 110809095

IUPACethyl 4-[2-(2,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)Cc2ccc(OC)cc2OC)CC1
InChIInChI=1S/C18H26N2O5/c1-4-25-18(22)20-9-5-8-19(10-11-20)17(21)12-14-6-7-15(23-2)13-16(14)24-3/h6-7,13H,4-5,8-12H2,1-3H3
InChIKeyJPIBYLCBBYIQGJ-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.94
Rot. Bonds5

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

ethyl 4-[2-(2,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate (PubChem CID 110809095) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl 4-[2-(2,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
PubChem CID110809095
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Nameethyl 4-[2-(2,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)Cc2ccc(OC)cc2OC)CC1
InChIInChI=1S/C18H26N2O5/c1-4-25-18(22)20-9-5-8-19(10-11-20)17(21)12-14-6-7-15(23-2)13-16(14)24-3/h6-7,13H,4-5,8-12H2,1-3H3
InChIKeyJPIBYLCBBYIQGJ-UHFFFAOYSA-N
XLogP1.94
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-dimethoxyphenyl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 39948329
ethyl 4-[2-(2-methoxy-4,5-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110809096
2-(2,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 51072972
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4-dimethoxyphenyl)ethanone
CID 110806584
ethyl 4-(2,4-dimethoxybenzoyl)-1,4-diazepane-1-carboxylate
CID 110808976
ethyl 4-[2-(2-methoxyphenyl)acetyl]piperazine-1-carboxylate
CID 694651
ethyl 4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808927
2-(2,4-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 18104397
methyl 4-[2-(2,5-dimethoxyphenyl)acetyl]piperazine-1-carboxylate
CID 110803371
2-(2,4-dimethoxyphenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 39959114
2-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 30147939
2-(2,4-dimethoxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 70746036

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate (CID 110809095) is ethyl 4-[2-(2,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCN(C(=O)Cc2ccc(OC)cc2OC)CC1.
What is the InChIKey of ethyl 4-[2-(2,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate?
The InChIKey is JPIBYLCBBYIQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-4-25-18(22)20-9-5-8-19(10-11-20)17(21)12-14-6-7-15(23-2)13-16(14)24-3/h6-7,13H,4-5,8-12H2,1-3H3.
What are the key properties of ethyl 4-[2-(2,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate?
ethyl 4-[2-(2,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110809095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).