ethyl 4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepane-1-carboxylate

C19H28N2O4 — CID 110808979

IUPACethyl 4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)c2cc(C)c(OCC)cc2C)CC1
InChIInChI=1S/C19H28N2O4/c1-5-24-17-13-14(3)16(12-15(17)4)18(22)20-8-7-9-21(11-10-20)19(23)25-6-2/h12-13H,5-11H2,1-4H3
InChIKeyLMCJSJIOKAHORW-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.01
Rot. Bonds4

About ethyl 4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepane-1-carboxylate

ethyl 4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepane-1-carboxylate (PubChem CID 110808979) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is ethyl 4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepane-1-carboxylate
PubChem CID110808979
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Nameethyl 4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)c2cc(C)c(OCC)cc2C)CC1
InChIInChI=1S/C19H28N2O4/c1-5-24-17-13-14(3)16(12-15(17)4)18(22)20-8-7-9-21(11-10-20)19(23)25-6-2/h12-13H,5-11H2,1-4H3
InChIKeyLMCJSJIOKAHORW-UHFFFAOYSA-N
XLogP3.01
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-ethoxy-2,5-dimethylphenyl)-piperidin-1-ylmethanone
CID 110761639
ethyl 4-(5-chloro-4-ethoxy-2-methylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110808998
cyclobutyl-[4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110809311
(4-ethoxy-2,5-dimethylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 110761648
[4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110816655
ethyl 4-(4-methoxy-2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110808989
4-(4-ethoxy-2,5-dimethylbenzoyl)-N-propylpiperazine-1-carboxamide
CID 110812410
(4-ethoxy-2,5-dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110761665
ethyl 4-(2,4-dimethylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110808960
[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110815160
[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 110801945
[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110815159

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepane-1-carboxylate (CID 110808979) is ethyl 4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCN(C(=O)c2cc(C)c(OCC)cc2C)CC1.
What is the InChIKey of ethyl 4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepane-1-carboxylate?
The InChIKey is LMCJSJIOKAHORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-5-24-17-13-14(3)16(12-15(17)4)18(22)20-8-7-9-21(11-10-20)19(23)25-6-2/h12-13H,5-11H2,1-4H3.
What are the key properties of ethyl 4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepane-1-carboxylate?
ethyl 4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepane-1-carboxylate has a molecular weight of 348.44 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110808979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).