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

C18H17N3O3 — CID 6487583

IUPACmethyl 4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C18H17N3O3/c1-24-17(23)11-10-16(22)19-13-8-6-12(7-9-13)18-20-14-4-2-3-5-15(14)21-18/h2-9H,10-11H2,1H3,(H,19,22)(H,20,21)
InChIKeyYUYWGCSSRGJEQN-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.12
Rot. Bonds5

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

methyl 4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate (PubChem CID 6487583) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is methyl 4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate
PubChem CID6487583
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Namemethyl 4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C18H17N3O3/c1-24-17(23)11-10-16(22)19-13-8-6-12(7-9-13)18-20-14-4-2-3-5-15(14)21-18/h2-9H,10-11H2,1H3,(H,19,22)(H,20,21)
InChIKeyYUYWGCSSRGJEQN-UHFFFAOYSA-N
XLogP3.12
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate (CID 6487583) is methyl 4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of methyl 4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate?
The InChIKey is YUYWGCSSRGJEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-24-17(23)11-10-16(22)19-13-8-6-12(7-9-13)18-20-14-4-2-3-5-15(14)21-18/h2-9H,10-11H2,1H3,(H,19,22)(H,20,21).
What are the key properties of methyl 4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate?
methyl 4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate has a molecular weight of 323.35 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate is sourced from PubChem (CID 6487583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).