ethyl 2-[1-(3-methoxyphenyl)-3-oxodiazepan-1-ium-1-yl]acetate

C16H23N2O4+ — CID 23345432

IUPACethyl 2-[1-(3-methoxyphenyl)-3-oxodiazepan-1-ium-1-yl]acetate
SMILESCCOC(=O)C[N+]1(c2cccc(OC)c2)CCCCC(=O)N1
InChIInChI=1S/C16H22N2O4/c1-3-22-16(20)12-18(10-5-4-9-15(19)17-18)13-7-6-8-14(11-13)21-2/h6-8,11H,3-5,9-10,12H2,1-2H3/p+1
InChIKeyLLFKPXPYBLJSNR-UHFFFAOYSA-O
MW307.37 g/mol
LogP1.78
Rot. Bonds5

About ethyl 2-[1-(3-methoxyphenyl)-3-oxodiazepan-1-ium-1-yl]acetate

ethyl 2-[1-(3-methoxyphenyl)-3-oxodiazepan-1-ium-1-yl]acetate (PubChem CID 23345432) has the molecular formula C16H23N2O4+ and a molecular weight of 307.37 g/mol. Its IUPAC name is ethyl 2-[1-(3-methoxyphenyl)-3-oxodiazepan-1-ium-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(3-methoxyphenyl)-3-oxodiazepan-1-ium-1-yl]acetate
PubChem CID23345432
Molecular FormulaC16H23N2O4+
Molecular Weight307.37 g/mol
Exact Mass307.17
IUPAC Nameethyl 2-[1-(3-methoxyphenyl)-3-oxodiazepan-1-ium-1-yl]acetate
SMILESCCOC(=O)C[N+]1(c2cccc(OC)c2)CCCCC(=O)N1
InChIInChI=1S/C16H22N2O4/c1-3-22-16(20)12-18(10-5-4-9-15(19)17-18)13-7-6-8-14(11-13)21-2/h6-8,11H,3-5,9-10,12H2,1-2H3/p+1
InChIKeyLLFKPXPYBLJSNR-UHFFFAOYSA-O
XLogP1.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 12838404
ethyl 2-[1-(3-methoxyphenyl)-2-oxocycloheptyl]acetate
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ethyl 3-hydroxy-3,3-bis(3-methoxyphenyl)propanoate
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ethyl 4-chloro-4-(3-methoxyphenyl)butanoate
CID 82366901
ethyl 3-(3-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate
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ethyl 2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]acetate
CID 51075197
ethyl (3E)-6,6-bis(3-methoxyphenyl)hexa-3,5-dienoate
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CID 66490254

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(3-methoxyphenyl)-3-oxodiazepan-1-ium-1-yl]acetate?
The IUPAC name of ethyl 2-[1-(3-methoxyphenyl)-3-oxodiazepan-1-ium-1-yl]acetate (CID 23345432) is ethyl 2-[1-(3-methoxyphenyl)-3-oxodiazepan-1-ium-1-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(3-methoxyphenyl)-3-oxodiazepan-1-ium-1-yl]acetate?
The canonical SMILES for ethyl 2-[1-(3-methoxyphenyl)-3-oxodiazepan-1-ium-1-yl]acetate is CCOC(=O)C[N+]1(c2cccc(OC)c2)CCCCC(=O)N1.
What is the InChIKey of ethyl 2-[1-(3-methoxyphenyl)-3-oxodiazepan-1-ium-1-yl]acetate?
The InChIKey is LLFKPXPYBLJSNR-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22N2O4/c1-3-22-16(20)12-18(10-5-4-9-15(19)17-18)13-7-6-8-14(11-13)21-2/h6-8,11H,3-5,9-10,12H2,1-2H3/p+1.
What are the key properties of ethyl 2-[1-(3-methoxyphenyl)-3-oxodiazepan-1-ium-1-yl]acetate?
ethyl 2-[1-(3-methoxyphenyl)-3-oxodiazepan-1-ium-1-yl]acetate has a molecular weight of 307.37 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(3-methoxyphenyl)-3-oxodiazepan-1-ium-1-yl]acetate is sourced from PubChem (CID 23345432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).