methyl 5-[4-(1H-benzimidazol-2-yl)anilino]-5-oxopentanoate

C19H19N3O3 — CID 118717470

IUPACmethyl 5-[4-(1H-benzimidazol-2-yl)anilino]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C19H19N3O3/c1-25-18(24)8-4-7-17(23)20-14-11-9-13(10-12-14)19-21-15-5-2-3-6-16(15)22-19/h2-3,5-6,9-12H,4,7-8H2,1H3,(H,20,23)(H,21,22)
InChIKeyURIUPOIPZQTHTP-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.51
Rot. Bonds6

About methyl 5-[4-(1H-benzimidazol-2-yl)anilino]-5-oxopentanoate

methyl 5-[4-(1H-benzimidazol-2-yl)anilino]-5-oxopentanoate (PubChem CID 118717470) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is methyl 5-[4-(1H-benzimidazol-2-yl)anilino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[4-(1H-benzimidazol-2-yl)anilino]-5-oxopentanoate
PubChem CID118717470
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Namemethyl 5-[4-(1H-benzimidazol-2-yl)anilino]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C19H19N3O3/c1-25-18(24)8-4-7-17(23)20-14-11-9-13(10-12-14)19-21-15-5-2-3-6-16(15)22-19/h2-3,5-6,9-12H,4,7-8H2,1H3,(H,20,23)(H,21,22)
InChIKeyURIUPOIPZQTHTP-UHFFFAOYSA-N
XLogP3.51
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1H-benzimidazol-2-yl)phenyl]octadecanamide
CID 101392453
4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoic acid
CID 767937
4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate
CID 3680939
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 2091179
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 18586254
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-methylphenoxy)propanamide
CID 17296614
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2-methylphenoxy)acetamide
CID 1369927
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-methylpyrazol-1-yl)propanamide
CID 46339370
(E)-4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobut-2-enoic acid
CID 6032890
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4-ethoxyphenyl)acetamide
CID 40692441
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2-fluorophenoxy)acetamide
CID 40704455
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
CID 163329363

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(1H-benzimidazol-2-yl)anilino]-5-oxopentanoate?
The IUPAC name of methyl 5-[4-(1H-benzimidazol-2-yl)anilino]-5-oxopentanoate (CID 118717470) is methyl 5-[4-(1H-benzimidazol-2-yl)anilino]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[4-(1H-benzimidazol-2-yl)anilino]-5-oxopentanoate?
The canonical SMILES for methyl 5-[4-(1H-benzimidazol-2-yl)anilino]-5-oxopentanoate is COC(=O)CCCC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of methyl 5-[4-(1H-benzimidazol-2-yl)anilino]-5-oxopentanoate?
The InChIKey is URIUPOIPZQTHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-25-18(24)8-4-7-17(23)20-14-11-9-13(10-12-14)19-21-15-5-2-3-6-16(15)22-19/h2-3,5-6,9-12H,4,7-8H2,1H3,(H,20,23)(H,21,22).
What are the key properties of methyl 5-[4-(1H-benzimidazol-2-yl)anilino]-5-oxopentanoate?
methyl 5-[4-(1H-benzimidazol-2-yl)anilino]-5-oxopentanoate has a molecular weight of 337.38 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(1H-benzimidazol-2-yl)anilino]-5-oxopentanoate is sourced from PubChem (CID 118717470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).