2-[2-[4-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid

C20H23N3O3 — CID 22684807

IUPAC2-[2-[4-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid
SMILESCN(C)CCCOc1ccc(-c2nc3ccccc3n2CC(=O)O)cc1
InChIInChI=1S/C20H23N3O3/c1-22(2)12-5-13-26-16-10-8-15(9-11-16)20-21-17-6-3-4-7-18(17)23(20)14-19(24)25/h3-4,6-11H,5,12-14H2,1-2H3,(H,24,25)
InChIKeyDFPHXGYWUJEDLA-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.12
Rot. Bonds8

About 2-[2-[4-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid

2-[2-[4-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid (PubChem CID 22684807) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[2-[4-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid
PubChem CID22684807
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name2-[2-[4-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid
SMILESCN(C)CCCOc1ccc(-c2nc3ccccc3n2CC(=O)O)cc1
InChIInChI=1S/C20H23N3O3/c1-22(2)12-5-13-26-16-10-8-15(9-11-16)20-21-17-6-3-4-7-18(17)23(20)14-19(24)25/h3-4,6-11H,5,12-14H2,1-2H3,(H,24,25)
InChIKeyDFPHXGYWUJEDLA-UHFFFAOYSA-N
XLogP3.12
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid
CID 20993307
2-[2-[3-[2-(dimethylamino)ethoxy]phenyl]benzimidazol-1-yl]acetic acid
CID 20984118
2-[2-[4-(2-methoxyphenoxy)phenyl]benzimidazol-1-yl]acetic acid
CID 22683022
2-(2-phenylbenzimidazol-1-yl)acetic acid
CID 619876
2-[2-[4-(3,5-dimethylphenoxy)phenyl]benzimidazol-1-yl]acetic acid
CID 22683212
2-[2-(4-butoxy-3-methoxyphenyl)benzimidazol-1-yl]acetic acid
CID 20993202
3-[4-(1-methylbenzimidazol-2-yl)phenoxy]propanoic acid
CID 167855437
2-[2-[4-[2-(dimethylazaniumyl)ethoxy]phenyl]benzimidazol-1-yl]acetate
CID 42234142
[4-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]phenyl] 2,2-dimethylpropanoate
CID 10133443
N,N-diethyl-3-[4-[1-[(E)-4-(2-phenylbenzimidazol-1-yl)but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine
CID 15291585
2-[2-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]benzimidazol-1-yl]acetic acid
CID 20989989
2-[2-(3-ethoxy-4-propoxyphenyl)benzimidazol-1-yl]acetic acid
CID 22684801

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[4-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid (CID 22684807) is 2-[2-[4-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[4-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid is CN(C)CCCOc1ccc(-c2nc3ccccc3n2CC(=O)O)cc1.
What is the InChIKey of 2-[2-[4-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid?
The InChIKey is DFPHXGYWUJEDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-22(2)12-5-13-26-16-10-8-15(9-11-16)20-21-17-6-3-4-7-18(17)23(20)14-19(24)25/h3-4,6-11H,5,12-14H2,1-2H3,(H,24,25).
What are the key properties of 2-[2-[4-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid?
2-[2-[4-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid has a molecular weight of 353.42 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 22684807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).