[3-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methylurea

C22H20N6O3 — CID 135528873

IUPAC[3-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methylurea
SMILES[H]/N=C(\N)c1ccc2nc(-c3cccc(-c4cc(CNC(N)=O)ccc4O)c3O)[nH]c2c1
InChIInChI=1S/C22H20N6O3/c23-20(24)12-5-6-16-17(9-12)28-21(27-16)14-3-1-2-13(19(14)30)15-8-11(4-7-18(15)29)10-26-22(25)31/h1-9,29-30H,10H2,(H3,23,24)(H,27,28)(H3,25,26,31)
InChIKeyAEOYTBFWYXDAMX-UHFFFAOYSA-N
MW416.44 g/mol
LogP2.76
Rot. Bonds5

About [3-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methylurea

[3-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methylurea (PubChem CID 135528873) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is [3-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methylurea.

Molecular Properties

Compound Name[3-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methylurea
PubChem CID135528873
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Name[3-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methylurea
SMILES[H]/N=C(\N)c1ccc2nc(-c3cccc(-c4cc(CNC(N)=O)ccc4O)c3O)[nH]c2c1
InChIInChI=1S/C22H20N6O3/c23-20(24)12-5-6-16-17(9-12)28-21(27-16)14-3-1-2-13(19(14)30)15-8-11(4-7-18(15)29)10-26-22(25)31/h1-9,29-30H,10H2,(H3,23,24)(H,27,28)(H3,25,26,31)
InChIKeyAEOYTBFWYXDAMX-UHFFFAOYSA-N
XLogP2.76
TPSA174.13 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 52.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methylurea?
The IUPAC name of [3-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methylurea (CID 135528873) is [3-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methylurea.
What is the SMILES notation for [3-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methylurea?
The canonical SMILES for [3-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methylurea is [H]/N=C(\N)c1ccc2nc(-c3cccc(-c4cc(CNC(N)=O)ccc4O)c3O)[nH]c2c1.
What is the InChIKey of [3-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methylurea?
The InChIKey is AEOYTBFWYXDAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c23-20(24)12-5-6-16-17(9-12)28-21(27-16)14-3-1-2-13(19(14)30)15-8-11(4-7-18(15)29)10-26-22(25)31/h1-9,29-30H,10H2,(H3,23,24)(H,27,28)(H3,25,26,31).
What are the key properties of [3-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methylurea?
[3-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methylurea has a molecular weight of 416.44 g/mol, XLogP of 2.76, 5 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methylurea is sourced from PubChem (CID 135528873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).