ethyl 4-(2,4-dimethoxybenzoyl)-1,4-diazepane-1-carboxylate

C17H24N2O5 — CID 110808976

IUPACethyl 4-(2,4-dimethoxybenzoyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)c2ccc(OC)cc2OC)CC1
InChIInChI=1S/C17H24N2O5/c1-4-24-17(21)19-9-5-8-18(10-11-19)16(20)14-7-6-13(22-2)12-15(14)23-3/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyLPRXAVYEYGABNL-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.01
Rot. Bonds4

About ethyl 4-(2,4-dimethoxybenzoyl)-1,4-diazepane-1-carboxylate

ethyl 4-(2,4-dimethoxybenzoyl)-1,4-diazepane-1-carboxylate (PubChem CID 110808976) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl 4-(2,4-dimethoxybenzoyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,4-dimethoxybenzoyl)-1,4-diazepane-1-carboxylate
PubChem CID110808976
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Nameethyl 4-(2,4-dimethoxybenzoyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)c2ccc(OC)cc2OC)CC1
InChIInChI=1S/C17H24N2O5/c1-4-24-17(21)19-9-5-8-18(10-11-19)16(20)14-7-6-13(22-2)12-15(14)23-3/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyLPRXAVYEYGABNL-UHFFFAOYSA-N
XLogP2.01
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-(2,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110809095
ethyl 4-[2-(2,4-dimethoxybenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 7726293
[2-(2-aminoethoxy)-4-methoxyphenyl]-(azetidin-1-yl)methanone
CID 118773491
cyclohexyl-[4-(2,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807026
(2,4-dimethoxyphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816641
(2S)-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-methylbutan-1-one
CID 94636730
[4-(2-aminobenzoyl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 119944903
(2R)-2-amino-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]propan-1-one
CID 119300869
[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 119300875
ethyl 4-(2,4-dimethylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110808960
(2,4-dimethoxyphenyl)-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816009
2-amino-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 119300870

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-dimethoxybenzoyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 4-(2,4-dimethoxybenzoyl)-1,4-diazepane-1-carboxylate (CID 110808976) is ethyl 4-(2,4-dimethoxybenzoyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-(2,4-dimethoxybenzoyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 4-(2,4-dimethoxybenzoyl)-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCN(C(=O)c2ccc(OC)cc2OC)CC1.
What is the InChIKey of ethyl 4-(2,4-dimethoxybenzoyl)-1,4-diazepane-1-carboxylate?
The InChIKey is LPRXAVYEYGABNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-4-24-17(21)19-9-5-8-18(10-11-19)16(20)14-7-6-13(22-2)12-15(14)23-3/h6-7,12H,4-5,8-11H2,1-3H3.
What are the key properties of ethyl 4-(2,4-dimethoxybenzoyl)-1,4-diazepane-1-carboxylate?
ethyl 4-(2,4-dimethoxybenzoyl)-1,4-diazepane-1-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-dimethoxybenzoyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110808976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).