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

C20H23N3O3 — CID 20993307

IUPAC2-[2-[2-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid
SMILESCN(C)CCCOc1ccccc1-c1nc2ccccc2n1CC(=O)O
InChIInChI=1S/C20H23N3O3/c1-22(2)12-7-13-26-18-11-6-3-8-15(18)20-21-16-9-4-5-10-17(16)23(20)14-19(24)25/h3-6,8-11H,7,12-14H2,1-2H3,(H,24,25)
InChIKeyHOPUYCSEKRBQKU-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.12
Rot. Bonds8

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

2-[2-[2-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid (PubChem CID 20993307) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[2-[2-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid
PubChem CID20993307
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name2-[2-[2-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid
SMILESCN(C)CCCOc1ccccc1-c1nc2ccccc2n1CC(=O)O
InChIInChI=1S/C20H23N3O3/c1-22(2)12-7-13-26-18-11-6-3-8-15(18)20-21-16-9-4-5-10-17(16)23(20)14-19(24)25/h3-6,8-11H,7,12-14H2,1-2H3,(H,24,25)
InChIKeyHOPUYCSEKRBQKU-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-[4-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid
CID 22684807
2-[2-(2-methylphenyl)benzimidazol-1-yl]acetic acid
CID 43349122
2-[2-[3-[2-(dimethylamino)ethoxy]phenyl]benzimidazol-1-yl]acetic acid
CID 20984118
2-(2-phenylbenzimidazol-1-yl)acetic acid
CID 619876
2-(2-quinolin-8-ylbenzimidazol-1-yl)acetic acid
CID 42634637
2-[2-(2,5-dimethoxyphenyl)benzimidazol-1-yl]acetic acid
CID 86717111
2-[2-(4-butoxy-3-methoxyphenyl)benzimidazol-1-yl]acetic acid
CID 20993202
2-[2-[4-(2-methoxyphenoxy)phenyl]benzimidazol-1-yl]acetic acid
CID 22683022
2-[2-(5-chloro-2-phenylmethoxyphenyl)benzimidazol-1-yl]acetic acid
CID 22687001
2-[2-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]benzimidazol-1-yl]acetic acid
CID 20989989
2-(2-methylbenzimidazol-1-yl)acetic acid
CID 75530217
2-[2-(3-ethoxy-4-propoxyphenyl)benzimidazol-1-yl]acetic acid
CID 22684801

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[2-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid (CID 20993307) is 2-[2-[2-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[2-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid is CN(C)CCCOc1ccccc1-c1nc2ccccc2n1CC(=O)O.
What is the InChIKey of 2-[2-[2-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid?
The InChIKey is HOPUYCSEKRBQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-22(2)12-7-13-26-18-11-6-3-8-15(18)20-21-16-9-4-5-10-17(16)23(20)14-19(24)25/h3-6,8-11H,7,12-14H2,1-2H3,(H,24,25).
What are the key properties of 2-[2-[2-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid?
2-[2-[2-[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-[2-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 20993307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).