2-[[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]methyl]benzoic acid

C20H21N3O2 — CID 82560231

IUPAC2-[[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]methyl]benzoic acid
SMILESCN(C)c1ccc(Cc2nccn2Cc2ccccc2C(=O)O)cc1
InChIInChI=1S/C20H21N3O2/c1-22(2)17-9-7-15(8-10-17)13-19-21-11-12-23(19)14-16-5-3-4-6-18(16)20(24)25/h3-12H,13-14H2,1-2H3,(H,24,25)
InChIKeyDBQMLKANRYHCQB-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.29
Rot. Bonds6

About 2-[[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]methyl]benzoic acid

2-[[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 82560231) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-[[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID82560231
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name2-[[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]methyl]benzoic acid
SMILESCN(C)c1ccc(Cc2nccn2Cc2ccccc2C(=O)O)cc1
InChIInChI=1S/C20H21N3O2/c1-22(2)17-9-7-15(8-10-17)13-19-21-11-12-23(19)14-16-5-3-4-6-18(16)20(24)25/h3-12H,13-14H2,1-2H3,(H,24,25)
InChIKeyDBQMLKANRYHCQB-UHFFFAOYSA-N
XLogP3.29
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(4-methoxyphenyl)methyl]imidazol-1-yl]methyl]benzoic acid
CID 82559982
2-[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]acetic acid
CID 82560223
methyl 2-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]benzoate
CID 82560948
2-[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]-N-methylacetamide
CID 82558377
2-[[2-[(4-aminophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
CID 82558661
methyl 2-[[2-(pyridin-3-ylmethyl)imidazol-1-yl]methyl]benzoate
CID 82560938
2-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]phenol
CID 82559937
2-[[2-[(4-nitrophenyl)methyl]imidazol-1-yl]methyl]phenol
CID 82560037
2-(1-benzylimidazol-2-yl)-N,N-dimethylacetamide
CID 54563123
2-[[2-(4-tert-butylphenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560688
2-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560539
4-(dimethylamino)benzoic acid;2-ethylbenzoic acid
CID 159516213

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]methyl]benzoic acid (CID 82560231) is 2-[[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]methyl]benzoic acid is CN(C)c1ccc(Cc2nccn2Cc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is DBQMLKANRYHCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-22(2)17-9-7-15(8-10-17)13-19-21-11-12-23(19)14-16-5-3-4-6-18(16)20(24)25/h3-12H,13-14H2,1-2H3,(H,24,25).
What are the key properties of 2-[[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]methyl]benzoic acid?
2-[[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 335.41 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 82560231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).