3-[4-(1,3-dimethyl-2H-benzimidazol-2-yl)-N-methylanilino]propanoic acid

C19H23N3O2 — CID 129259966

IUPAC3-[4-(1,3-dimethyl-2H-benzimidazol-2-yl)-N-methylanilino]propanoic acid
SMILESCN(CCC(=O)O)c1ccc(C2N(C)c3ccccc3N2C)cc1
InChIInChI=1S/C19H23N3O2/c1-20(13-12-18(23)24)15-10-8-14(9-11-15)19-21(2)16-6-4-5-7-17(16)22(19)3/h4-11,19H,12-13H2,1-3H3,(H,23,24)
InChIKeyJSBGHEVZEQWPAD-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.18
Rot. Bonds5

About 3-[4-(1,3-dimethyl-2H-benzimidazol-2-yl)-N-methylanilino]propanoic acid

3-[4-(1,3-dimethyl-2H-benzimidazol-2-yl)-N-methylanilino]propanoic acid (PubChem CID 129259966) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-[4-(1,3-dimethyl-2H-benzimidazol-2-yl)-N-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[4-(1,3-dimethyl-2H-benzimidazol-2-yl)-N-methylanilino]propanoic acid
PubChem CID129259966
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name3-[4-(1,3-dimethyl-2H-benzimidazol-2-yl)-N-methylanilino]propanoic acid
SMILESCN(CCC(=O)O)c1ccc(C2N(C)c3ccccc3N2C)cc1
InChIInChI=1S/C19H23N3O2/c1-20(13-12-18(23)24)15-10-8-14(9-11-15)19-21(2)16-6-4-5-7-17(16)22(19)3/h4-11,19H,12-13H2,1-3H3,(H,23,24)
InChIKeyJSBGHEVZEQWPAD-UHFFFAOYSA-N
XLogP3.18
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

GNF-Pf-4385
CID 759333
1-Ethyl-2,3-dimethyl-2-phenylbenzimidazole
CID 3124417
(3-benzyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)acetic acid
CID 6472386
2,3-Dihydro-3-methyl-2-oxo-1H-benzimidazole-1-propanoic acid
CID 661355
3-[Benzyl(4-toluidinocarbonyl)amino]propanoic acid
CID 2812715
3-(3-Naphthalen-1-ylmethyl-2-oxo-2,3-dihydro-benzimidazol-1-yl)-propionic acid
CID 56666721
2,3-Dihydro-1,3-dimethyl-2-phenyl-1H-benzimidazole
CID 199049
ethyl 3-benzyl-2-oxo-2,3-dihydro-1H-1,3-benzimidazole-1-carboxylate
CID 1484086
1-methyl-3-(2-phenylethyl)-1,3-dihydro-2H-benzimidazol-2-one
CID 2989507
1-isopropenyl-3-(4-methylbenzyl)-1,3-dihydro-2H-benzimidazol-2-one
CID 4754543
3-(3-Methyl-2-thioxo-2,3-dihydro-benzoimidazol-1-yl)-propionic acid
CID 768220
(3-Benzyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)acetic acid
CID 780937

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-dimethyl-2H-benzimidazol-2-yl)-N-methylanilino]propanoic acid?
The IUPAC name of 3-[4-(1,3-dimethyl-2H-benzimidazol-2-yl)-N-methylanilino]propanoic acid (CID 129259966) is 3-[4-(1,3-dimethyl-2H-benzimidazol-2-yl)-N-methylanilino]propanoic acid.
What is the SMILES notation for 3-[4-(1,3-dimethyl-2H-benzimidazol-2-yl)-N-methylanilino]propanoic acid?
The canonical SMILES for 3-[4-(1,3-dimethyl-2H-benzimidazol-2-yl)-N-methylanilino]propanoic acid is CN(CCC(=O)O)c1ccc(C2N(C)c3ccccc3N2C)cc1.
What is the InChIKey of 3-[4-(1,3-dimethyl-2H-benzimidazol-2-yl)-N-methylanilino]propanoic acid?
The InChIKey is JSBGHEVZEQWPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-20(13-12-18(23)24)15-10-8-14(9-11-15)19-21(2)16-6-4-5-7-17(16)22(19)3/h4-11,19H,12-13H2,1-3H3,(H,23,24).
What are the key properties of 3-[4-(1,3-dimethyl-2H-benzimidazol-2-yl)-N-methylanilino]propanoic acid?
3-[4-(1,3-dimethyl-2H-benzimidazol-2-yl)-N-methylanilino]propanoic acid has a molecular weight of 325.41 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-dimethyl-2H-benzimidazol-2-yl)-N-methylanilino]propanoic acid is sourced from PubChem (CID 129259966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).