ethyl 2-[2-amino-3-(2,4-dichloro-6-methylphenyl)imidazolidin-1-ium-1-yl]acetate bromide

C14H20BrCl2N3O2 — CID 157378666

IUPACethyl 2-[2-amino-3-(2,4-dichloro-6-methylphenyl)imidazolidin-1-ium-1-yl]acetate bromide
SMILESCCOC(=O)C[NH+]1CCN(c2c(C)cc(Cl)cc2Cl)C1N.[Br-]
InChIInChI=1S/C14H19Cl2N3O2.BrH/c1-3-21-12(20)8-18-4-5-19(14(18)17)13-9(2)6-10(15)7-11(13)16;/h6-7,14H,3-5,8,17H2,1-2H3;1H
InChIKeyOAISATOCBSBGKR-UHFFFAOYSA-N
MW413.14 g/mol
LogP-2.18
Rot. Bonds4

About ethyl 2-[2-amino-3-(2,4-dichloro-6-methylphenyl)imidazolidin-1-ium-1-yl]acetate bromide

ethyl 2-[2-amino-3-(2,4-dichloro-6-methylphenyl)imidazolidin-1-ium-1-yl]acetate bromide (PubChem CID 157378666) has the molecular formula C14H20BrCl2N3O2 and a molecular weight of 413.14 g/mol. Its IUPAC name is ethyl 2-[2-amino-3-(2,4-dichloro-6-methylphenyl)imidazolidin-1-ium-1-yl]acetate bromide.

Molecular Properties

Compound Nameethyl 2-[2-amino-3-(2,4-dichloro-6-methylphenyl)imidazolidin-1-ium-1-yl]acetate bromide
PubChem CID157378666
Molecular FormulaC14H20BrCl2N3O2
Molecular Weight413.14 g/mol
Exact Mass411.01
IUPAC Nameethyl 2-[2-amino-3-(2,4-dichloro-6-methylphenyl)imidazolidin-1-ium-1-yl]acetate bromide
SMILESCCOC(=O)C[NH+]1CCN(c2c(C)cc(Cl)cc2Cl)C1N.[Br-]
InChIInChI=1S/C14H19Cl2N3O2.BrH/c1-3-21-12(20)8-18-4-5-19(14(18)17)13-9(2)6-10(15)7-11(13)16;/h6-7,14H,3-5,8,17H2,1-2H3;1H
InChIKeyOAISATOCBSBGKR-UHFFFAOYSA-N
XLogP-2.18
TPSA60.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.14
LogP ≤ 5-2.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-amino-3-(2,4-dichloro-6-methylphenyl)imidazolidin-1-ium-1-yl]acetate bromide?
The IUPAC name of ethyl 2-[2-amino-3-(2,4-dichloro-6-methylphenyl)imidazolidin-1-ium-1-yl]acetate bromide (CID 157378666) is ethyl 2-[2-amino-3-(2,4-dichloro-6-methylphenyl)imidazolidin-1-ium-1-yl]acetate bromide.
What is the SMILES notation for ethyl 2-[2-amino-3-(2,4-dichloro-6-methylphenyl)imidazolidin-1-ium-1-yl]acetate bromide?
The canonical SMILES for ethyl 2-[2-amino-3-(2,4-dichloro-6-methylphenyl)imidazolidin-1-ium-1-yl]acetate bromide is CCOC(=O)C[NH+]1CCN(c2c(C)cc(Cl)cc2Cl)C1N.[Br-].
What is the InChIKey of ethyl 2-[2-amino-3-(2,4-dichloro-6-methylphenyl)imidazolidin-1-ium-1-yl]acetate bromide?
The InChIKey is OAISATOCBSBGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N3O2.BrH/c1-3-21-12(20)8-18-4-5-19(14(18)17)13-9(2)6-10(15)7-11(13)16;/h6-7,14H,3-5,8,17H2,1-2H3;1H.
What are the key properties of ethyl 2-[2-amino-3-(2,4-dichloro-6-methylphenyl)imidazolidin-1-ium-1-yl]acetate bromide?
ethyl 2-[2-amino-3-(2,4-dichloro-6-methylphenyl)imidazolidin-1-ium-1-yl]acetate bromide has a molecular weight of 413.14 g/mol, XLogP of -2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-amino-3-(2,4-dichloro-6-methylphenyl)imidazolidin-1-ium-1-yl]acetate bromide is sourced from PubChem (CID 157378666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).