ethyl 4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate

C18H26N2O5 — CID 110808927

IUPACethyl 4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)Cc2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C18H26N2O5/c1-4-25-18(22)20-9-5-8-19(10-11-20)17(21)13-14-6-7-15(23-2)16(12-14)24-3/h6-7,12H,4-5,8-11,13H2,1-3H3
InChIKeyALJBQFKFDQVZFX-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.94
Rot. Bonds5

About ethyl 4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate

ethyl 4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate (PubChem CID 110808927) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl 4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
PubChem CID110808927
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Nameethyl 4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)Cc2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C18H26N2O5/c1-4-25-18(22)20-9-5-8-19(10-11-20)17(21)13-14-6-7-15(23-2)16(12-14)24-3/h6-7,12H,4-5,8-11,13H2,1-3H3
InChIKeyALJBQFKFDQVZFX-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

Analyze ethyl 4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110805950
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110806647
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 108544494
ethyl 4-[2-(2-methoxy-4,5-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110809096
2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride
CID 53346891
2-(3,4-dimethoxyphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108547964
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]pentan-1-one
CID 110365843
ethyl 4-[2-(2,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110809095
methyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808832
ethyl 4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808925
4-[2-(3,4-dimethoxyphenyl)acetyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 110812118
2-(3,4-dimethoxyphenyl)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547471

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate (CID 110808927) is ethyl 4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCN(C(=O)Cc2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of ethyl 4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate?
The InChIKey is ALJBQFKFDQVZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-4-25-18(22)20-9-5-8-19(10-11-20)17(21)13-14-6-7-15(23-2)16(12-14)24-3/h6-7,12H,4-5,8-11,13H2,1-3H3.
What are the key properties of ethyl 4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate?
ethyl 4-[2-(3,4-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-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110808927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).