2-(5-chloro-3-methyl-2-phenylimidazol-4-yl)-2-(diethylamino)acetic acid

C16H20ClN3O2 — CID 84744703

IUPAC2-(5-chloro-3-methyl-2-phenylimidazol-4-yl)-2-(diethylamino)acetic acid
SMILESCCN(CC)C(C(=O)O)c1c(Cl)nc(-c2ccccc2)n1C
InChIInChI=1S/C16H20ClN3O2/c1-4-20(5-2)13(16(21)22)12-14(17)18-15(19(12)3)11-9-7-6-8-10-11/h6-10,13H,4-5H2,1-3H3,(H,21,22)
InChIKeyKBSPGGVJOQIMMM-UHFFFAOYSA-N
MW321.81 g/mol
LogP3.21
Rot. Bonds6

About 2-(5-chloro-3-methyl-2-phenylimidazol-4-yl)-2-(diethylamino)acetic acid

2-(5-chloro-3-methyl-2-phenylimidazol-4-yl)-2-(diethylamino)acetic acid (PubChem CID 84744703) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is 2-(5-chloro-3-methyl-2-phenylimidazol-4-yl)-2-(diethylamino)acetic acid.

Molecular Properties

Compound Name2-(5-chloro-3-methyl-2-phenylimidazol-4-yl)-2-(diethylamino)acetic acid
PubChem CID84744703
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name2-(5-chloro-3-methyl-2-phenylimidazol-4-yl)-2-(diethylamino)acetic acid
SMILESCCN(CC)C(C(=O)O)c1c(Cl)nc(-c2ccccc2)n1C
InChIInChI=1S/C16H20ClN3O2/c1-4-20(5-2)13(16(21)22)12-14(17)18-15(19(12)3)11-9-7-6-8-10-11/h6-10,13H,4-5H2,1-3H3,(H,21,22)
InChIKeyKBSPGGVJOQIMMM-UHFFFAOYSA-N
XLogP3.21
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-chloro-3-methyl-2-phenylimidazol-4-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 84745452
1-(5-chloro-3-methyl-2-phenylimidazol-4-yl)-N,N-dimethylethane-1,2-diamine
CID 84743375
2-(5-chloro-1-methyl-2-phenylimidazol-4-yl)-2-(dimethylamino)acetic acid
CID 84743858
2-(diethylamino)-2-(3,5-dimethyl-2-phenylimidazol-4-yl)acetonitrile
CID 84743522
(2R)-2-(diethylamino)-2-phenylacetic acid;hydrochloride
CID 66750067
2-(5-chloro-3-methyl-2-phenylimidazol-4-yl)-2-(4-ethylpiperazin-1-yl)ethanamine
CID 84745436
2-(5-chloro-3-methyl-2-phenylimidazol-4-yl)-2-(4-propan-2-ylpiperazin-1-yl)ethanamine
CID 84745570
2-(5-bromo-3-methylimidazol-4-yl)-2-(diethylamino)acetic acid
CID 84743747
5-chloro-1-methyl-2-phenylimidazol-4-amine
CID 23064487
2-(3,5-dichlorophenyl)-2-(diethylamino)acetic acid
CID 54919956
2-(diethylamino)-2-(3-propylimidazol-4-yl)acetic acid
CID 66130451
5-chloro-N,N,1-trimethyl-2-phenylimidazol-4-amine
CID 23064496

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3-methyl-2-phenylimidazol-4-yl)-2-(diethylamino)acetic acid?
The IUPAC name of 2-(5-chloro-3-methyl-2-phenylimidazol-4-yl)-2-(diethylamino)acetic acid (CID 84744703) is 2-(5-chloro-3-methyl-2-phenylimidazol-4-yl)-2-(diethylamino)acetic acid.
What is the SMILES notation for 2-(5-chloro-3-methyl-2-phenylimidazol-4-yl)-2-(diethylamino)acetic acid?
The canonical SMILES for 2-(5-chloro-3-methyl-2-phenylimidazol-4-yl)-2-(diethylamino)acetic acid is CCN(CC)C(C(=O)O)c1c(Cl)nc(-c2ccccc2)n1C.
What is the InChIKey of 2-(5-chloro-3-methyl-2-phenylimidazol-4-yl)-2-(diethylamino)acetic acid?
The InChIKey is KBSPGGVJOQIMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-4-20(5-2)13(16(21)22)12-14(17)18-15(19(12)3)11-9-7-6-8-10-11/h6-10,13H,4-5H2,1-3H3,(H,21,22).
What are the key properties of 2-(5-chloro-3-methyl-2-phenylimidazol-4-yl)-2-(diethylamino)acetic acid?
2-(5-chloro-3-methyl-2-phenylimidazol-4-yl)-2-(diethylamino)acetic acid has a molecular weight of 321.81 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3-methyl-2-phenylimidazol-4-yl)-2-(diethylamino)acetic acid is sourced from PubChem (CID 84744703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).