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

C14H20Cl2N3O2+ — CID 58720664

IUPACethyl 2-[2-amino-3-(2,4-dichloro-6-methylphenyl)imidazolidin-1-ium-1-yl]acetate
SMILESCCOC(=O)C[NH+]1CCN(c2c(C)cc(Cl)cc2Cl)C1N
InChIInChI=1S/C14H19Cl2N3O2/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/p+1
InChIKeyBKPRNQNYKNANTE-UHFFFAOYSA-O
MW333.24 g/mol
LogP0.81
Rot. Bonds4

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

ethyl 2-[2-amino-3-(2,4-dichloro-6-methylphenyl)imidazolidin-1-ium-1-yl]acetate (PubChem CID 58720664) has the molecular formula C14H20Cl2N3O2+ and a molecular weight of 333.24 g/mol. Its IUPAC name is ethyl 2-[2-amino-3-(2,4-dichloro-6-methylphenyl)imidazolidin-1-ium-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-amino-3-(2,4-dichloro-6-methylphenyl)imidazolidin-1-ium-1-yl]acetate
PubChem CID58720664
Molecular FormulaC14H20Cl2N3O2+
Molecular Weight333.24 g/mol
Exact Mass332.09
IUPAC Nameethyl 2-[2-amino-3-(2,4-dichloro-6-methylphenyl)imidazolidin-1-ium-1-yl]acetate
SMILESCCOC(=O)C[NH+]1CCN(c2c(C)cc(Cl)cc2Cl)C1N
InChIInChI=1S/C14H19Cl2N3O2/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/p+1
InChIKeyBKPRNQNYKNANTE-UHFFFAOYSA-O
XLogP0.81
TPSA60.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 50.81
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?
The IUPAC name of ethyl 2-[2-amino-3-(2,4-dichloro-6-methylphenyl)imidazolidin-1-ium-1-yl]acetate (CID 58720664) is ethyl 2-[2-amino-3-(2,4-dichloro-6-methylphenyl)imidazolidin-1-ium-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-amino-3-(2,4-dichloro-6-methylphenyl)imidazolidin-1-ium-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-amino-3-(2,4-dichloro-6-methylphenyl)imidazolidin-1-ium-1-yl]acetate is CCOC(=O)C[NH+]1CCN(c2c(C)cc(Cl)cc2Cl)C1N.
What is the InChIKey of ethyl 2-[2-amino-3-(2,4-dichloro-6-methylphenyl)imidazolidin-1-ium-1-yl]acetate?
The InChIKey is BKPRNQNYKNANTE-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19Cl2N3O2/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/p+1.
What are the key properties of ethyl 2-[2-amino-3-(2,4-dichloro-6-methylphenyl)imidazolidin-1-ium-1-yl]acetate?
ethyl 2-[2-amino-3-(2,4-dichloro-6-methylphenyl)imidazolidin-1-ium-1-yl]acetate has a molecular weight of 333.24 g/mol, XLogP of 0.81, 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 is sourced from PubChem (CID 58720664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).