2-methyl-3-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]propanoic acid

C19H21N3O2 — CID 166237744

IUPAC2-methyl-3-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]propanoic acid
SMILESCC(Cc1ccc(NCc2nc3ccccc3n2C)cc1)C(=O)O
InChIInChI=1S/C19H21N3O2/c1-13(19(23)24)11-14-7-9-15(10-8-14)20-12-18-21-16-5-3-4-6-17(16)22(18)2/h3-10,13,20H,11-12H2,1-2H3,(H,23,24)
InChIKeyPUMXIALSUVCDJU-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.45
Rot. Bonds6

About 2-methyl-3-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]propanoic acid

2-methyl-3-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]propanoic acid (PubChem CID 166237744) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-methyl-3-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]propanoic acid
PubChem CID166237744
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name2-methyl-3-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]propanoic acid
SMILESCC(Cc1ccc(NCc2nc3ccccc3n2C)cc1)C(=O)O
InChIInChI=1S/C19H21N3O2/c1-13(19(23)24)11-14-7-9-15(10-8-14)20-12-18-21-16-5-3-4-6-17(16)22(18)2/h3-10,13,20H,11-12H2,1-2H3,(H,23,24)
InChIKeyPUMXIALSUVCDJU-UHFFFAOYSA-N
XLogP3.45
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 2-[[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]methyl]propanedioate
CID 146681628
4-[(1-methylbenzimidazol-2-yl)methylamino]benzamide
CID 63757268
3-[4-(benzylamino)phenyl]-2-methylpropanoic acid
CID 54156603
2-methyl-3-[4-[(1-methylimidazol-2-yl)methylamino]phenyl]propanoic acid
CID 166253435
2,3-dimethyl-4-(1-methylbenzimidazol-2-yl)butanoic acid
CID 81009059
1-[[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]methyl]piperidin-4-ol
CID 138043126
2-hydroxy-N-[(1-methylbenzimidazol-2-yl)methyl]-2-phenylacetamide
CID 47012390
methyl 2-[3-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]acetate
CID 75518351
6-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]pyridin-3-amine
CID 103825773
1-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]-3-phenylurea
CID 46382333
4-[(1-methylbenzimidazol-2-yl)methylamino]-N-(1-pyridin-3-ylpropyl)benzamide
CID 131938275
2,6-dichloro-4-[(1-methylbenzimidazol-2-yl)methylamino]phenol
CID 107679286

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]propanoic acid (CID 166237744) is 2-methyl-3-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]propanoic acid is CC(Cc1ccc(NCc2nc3ccccc3n2C)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]propanoic acid?
The InChIKey is PUMXIALSUVCDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-13(19(23)24)11-14-7-9-15(10-8-14)20-12-18-21-16-5-3-4-6-17(16)22(18)2/h3-10,13,20H,11-12H2,1-2H3,(H,23,24).
What are the key properties of 2-methyl-3-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]propanoic acid?
2-methyl-3-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]propanoic acid has a molecular weight of 323.40 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]propanoic acid is sourced from PubChem (CID 166237744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).