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

C18H25ClN2O4 — CID 110808998

IUPACethyl 4-(5-chloro-4-ethoxy-2-methylbenzoyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)c2cc(Cl)c(OCC)cc2C)CC1
InChIInChI=1S/C18H25ClN2O4/c1-4-24-16-11-13(3)14(12-15(16)19)17(22)20-7-6-8-21(10-9-20)18(23)25-5-2/h11-12H,4-10H2,1-3H3
InChIKeyWVUKPJDMVRVHMI-UHFFFAOYSA-N
MW368.86 g/mol
LogP3.35
Rot. Bonds4

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

ethyl 4-(5-chloro-4-ethoxy-2-methylbenzoyl)-1,4-diazepane-1-carboxylate (PubChem CID 110808998) has the molecular formula C18H25ClN2O4 and a molecular weight of 368.86 g/mol. Its IUPAC name is ethyl 4-(5-chloro-4-ethoxy-2-methylbenzoyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-chloro-4-ethoxy-2-methylbenzoyl)-1,4-diazepane-1-carboxylate
PubChem CID110808998
Molecular FormulaC18H25ClN2O4
Molecular Weight368.86 g/mol
Exact Mass368.15
IUPAC Nameethyl 4-(5-chloro-4-ethoxy-2-methylbenzoyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)c2cc(Cl)c(OCC)cc2C)CC1
InChIInChI=1S/C18H25ClN2O4/c1-4-24-16-11-13(3)14(12-15(16)19)17(22)20-7-6-8-21(10-9-20)18(23)25-5-2/h11-12H,4-10H2,1-3H3
InChIKeyWVUKPJDMVRVHMI-UHFFFAOYSA-N
XLogP3.35
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110808979
4-(5-chloro-4-ethoxy-2-methylbenzoyl)piperazine-1-carbaldehyde
CID 110762143
ethyl 4-(4-methoxy-2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110808989
(4-ethoxy-2,5-dimethylphenyl)-piperidin-1-ylmethanone
CID 110761639
ethyl 4-(2,4-dimethylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110808960
5-chloro-4-ethoxy-2-methylbenzoic acid
CID 82284593
cyclobutyl-[4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110809311
4-(5-chloro-4-methoxy-2-methylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide
CID 110813528
ethyl 4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110809000
(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
(3-chloro-4-ethoxyphenyl)-piperidin-1-ylmethanone
CID 95970604

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-chloro-4-ethoxy-2-methylbenzoyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 4-(5-chloro-4-ethoxy-2-methylbenzoyl)-1,4-diazepane-1-carboxylate (CID 110808998) is ethyl 4-(5-chloro-4-ethoxy-2-methylbenzoyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-(5-chloro-4-ethoxy-2-methylbenzoyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 4-(5-chloro-4-ethoxy-2-methylbenzoyl)-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCN(C(=O)c2cc(Cl)c(OCC)cc2C)CC1.
What is the InChIKey of ethyl 4-(5-chloro-4-ethoxy-2-methylbenzoyl)-1,4-diazepane-1-carboxylate?
The InChIKey is WVUKPJDMVRVHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O4/c1-4-24-16-11-13(3)14(12-15(16)19)17(22)20-7-6-8-21(10-9-20)18(23)25-5-2/h11-12H,4-10H2,1-3H3.
What are the key properties of ethyl 4-(5-chloro-4-ethoxy-2-methylbenzoyl)-1,4-diazepane-1-carboxylate?
ethyl 4-(5-chloro-4-ethoxy-2-methylbenzoyl)-1,4-diazepane-1-carboxylate has a molecular weight of 368.86 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-chloro-4-ethoxy-2-methylbenzoyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110808998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).