3-[[2-[3-[(1S)-1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]methyl]benzoic acid

C21H23N3O2 — CID 95882893

IUPAC3-[[2-[3-[(1S)-1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]methyl]benzoic acid
SMILESC[C@@H](c1cccc(-c2nccn2Cc2cccc(C(=O)O)c2)c1)N(C)C
InChIInChI=1S/C21H23N3O2/c1-15(23(2)3)17-7-5-8-18(13-17)20-22-10-11-24(20)14-16-6-4-9-19(12-16)21(25)26/h4-13,15H,14H2,1-3H3,(H,25,26)/t15-/m0/s1
InChIKeyFWWFITMSIFAOMA-HNNXBMFYSA-N
MW349.43 g/mol
LogP3.92
Rot. Bonds6

About 3-[[2-[3-[(1S)-1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]methyl]benzoic acid

3-[[2-[3-[(1S)-1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 95882893) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[[2-[3-[(1S)-1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-[3-[(1S)-1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID95882893
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name3-[[2-[3-[(1S)-1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]methyl]benzoic acid
SMILESC[C@@H](c1cccc(-c2nccn2Cc2cccc(C(=O)O)c2)c1)N(C)C
InChIInChI=1S/C21H23N3O2/c1-15(23(2)3)17-7-5-8-18(13-17)20-22-10-11-24(20)14-16-6-4-9-19(12-16)21(25)26/h4-13,15H,14H2,1-3H3,(H,25,26)/t15-/m0/s1
InChIKeyFWWFITMSIFAOMA-HNNXBMFYSA-N
XLogP3.92
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[(1S)-1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[2-[3-[(1S)-1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]methyl]benzoic acid (CID 95882893) is 3-[[2-[3-[(1S)-1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-[3-[(1S)-1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[2-[3-[(1S)-1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]methyl]benzoic acid is C[C@@H](c1cccc(-c2nccn2Cc2cccc(C(=O)O)c2)c1)N(C)C.
What is the InChIKey of 3-[[2-[3-[(1S)-1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is FWWFITMSIFAOMA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-15(23(2)3)17-7-5-8-18(13-17)20-22-10-11-24(20)14-16-6-4-9-19(12-16)21(25)26/h4-13,15H,14H2,1-3H3,(H,25,26)/t15-/m0/s1.
What are the key properties of 3-[[2-[3-[(1S)-1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]methyl]benzoic acid?
3-[[2-[3-[(1S)-1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 349.43 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-[(1S)-1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 95882893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).