1-(3,4-dihydroxyphenyl)-2-[(1-methylbenzimidazol-2-yl)amino]ethanone

C16H15N3O3 — CID 25199540

IUPAC1-(3,4-dihydroxyphenyl)-2-[(1-methylbenzimidazol-2-yl)amino]ethanone
SMILESCn1c(NCC(=O)c2ccc(O)c(O)c2)nc2ccccc21
InChIInChI=1S/C16H15N3O3/c1-19-12-5-3-2-4-11(12)18-16(19)17-9-15(22)10-6-7-13(20)14(21)8-10/h2-8,20-21H,9H2,1H3,(H,17,18)
InChIKeyRIVFZTDDXDTXNS-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.28
Rot. Bonds4

About 1-(3,4-dihydroxyphenyl)-2-[(1-methylbenzimidazol-2-yl)amino]ethanone

1-(3,4-dihydroxyphenyl)-2-[(1-methylbenzimidazol-2-yl)amino]ethanone (PubChem CID 25199540) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[(1-methylbenzimidazol-2-yl)amino]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[(1-methylbenzimidazol-2-yl)amino]ethanone
PubChem CID25199540
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[(1-methylbenzimidazol-2-yl)amino]ethanone
SMILESCn1c(NCC(=O)c2ccc(O)c(O)c2)nc2ccccc21
InChIInChI=1S/C16H15N3O3/c1-19-12-5-3-2-4-11(12)18-16(19)17-9-15(22)10-6-7-13(20)14(21)8-10/h2-8,20-21H,9H2,1H3,(H,17,18)
InChIKeyRIVFZTDDXDTXNS-UHFFFAOYSA-N
XLogP2.28
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[(1-methylbenzimidazol-2-yl)amino]ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[(1-methylbenzimidazol-2-yl)amino]ethanone (CID 25199540) is 1-(3,4-dihydroxyphenyl)-2-[(1-methylbenzimidazol-2-yl)amino]ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[(1-methylbenzimidazol-2-yl)amino]ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[(1-methylbenzimidazol-2-yl)amino]ethanone is Cn1c(NCC(=O)c2ccc(O)c(O)c2)nc2ccccc21.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[(1-methylbenzimidazol-2-yl)amino]ethanone?
The InChIKey is RIVFZTDDXDTXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-19-12-5-3-2-4-11(12)18-16(19)17-9-15(22)10-6-7-13(20)14(21)8-10/h2-8,20-21H,9H2,1H3,(H,17,18).
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[(1-methylbenzimidazol-2-yl)amino]ethanone?
1-(3,4-dihydroxyphenyl)-2-[(1-methylbenzimidazol-2-yl)amino]ethanone has a molecular weight of 297.31 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-[(1-methylbenzimidazol-2-yl)amino]ethanone is sourced from PubChem (CID 25199540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).