3-[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]propanoic acid

C21H18N2O3 — CID 56666721

IUPAC3-[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]propanoic acid
SMILESO=C(O)CCn1c(=O)n(Cc2cccc3ccccc23)c2ccccc21
InChIInChI=1S/C21H18N2O3/c24-20(25)12-13-22-18-10-3-4-11-19(18)23(21(22)26)14-16-8-5-7-15-6-1-2-9-17(15)16/h1-11H,12-14H2,(H,24,25)
InChIKeyYVAUFFDNRVGJTL-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.48
Rot. Bonds5

About 3-[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]propanoic acid

3-[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]propanoic acid (PubChem CID 56666721) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]propanoic acid
PubChem CID56666721
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name3-[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]propanoic acid
SMILESO=C(O)CCn1c(=O)n(Cc2cccc3ccccc23)c2ccccc21
InChIInChI=1S/C21H18N2O3/c24-20(25)12-13-22-18-10-3-4-11-19(18)23(21(22)26)14-16-8-5-7-15-6-1-2-9-17(15)16/h1-11H,12-14H2,(H,24,25)
InChIKeyYVAUFFDNRVGJTL-UHFFFAOYSA-N
XLogP3.48
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,2,3-Trimethyl-2-naphthalen-1-yl-2,3-dihydro-1H-benzoimidazole
CID 2256105
1,3-Bis(naphthalen-2-ylmethyl)benzimidazol-2-one
CID 134155910
3-[3-[(4-Fluoronaphthalen-1-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
CID 59497412
3-[3-[[2-Methyl-5-(trifluoromethyl)phenyl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
CID 59497476
3-[2-Oxo-3-[1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazol-1-yl]hexanoic acid
CID 67360625
2-[[3-[[2-Methyl-5-(trifluoromethyl)phenyl]methyl]-2-oxobenzimidazol-1-yl]methyl]pentanoic acid
CID 68262938
1-butyl-3-(naphthalen-1-ylmethyl)-2H-benzimidazole
CID 86096733
3-[2-Oxo-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]propanoic acid
CID 102589223
3-[[2-[(E)-2-(3-methylphenyl)ethenyl]phenyl]methyl]-1H-benzimidazol-2-one
CID 14937665
(8-Naphthalen-1-ylmethyl-4-oxo-1-phenyl-1,3,8-triaza-spiro[4.5]dec-3-yl)-acetic acid
CID 9932381
2-[3-(Naphthalen-2-ylmethyl)-2-oxobenzimidazol-1-yl]acetic acid
CID 10065334
1-Acetyl-3-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]benzimidazol-2-one
CID 10222567

Frequently Asked Questions

What is the IUPAC name of 3-[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]propanoic acid (CID 56666721) is 3-[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]propanoic acid is O=C(O)CCn1c(=O)n(Cc2cccc3ccccc23)c2ccccc21.
What is the InChIKey of 3-[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]propanoic acid?
The InChIKey is YVAUFFDNRVGJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c24-20(25)12-13-22-18-10-3-4-11-19(18)23(21(22)26)14-16-8-5-7-15-6-1-2-9-17(15)16/h1-11H,12-14H2,(H,24,25).
What are the key properties of 3-[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]propanoic acid?
3-[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]propanoic acid has a molecular weight of 346.39 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 56666721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).