2-[4-(4-carbamimidoyl-2-hydroxyphenyl)phenyl]-3H-benzimidazole-5-carboximidamide

C21H18N6O — CID 135487528

IUPAC2-[4-(4-carbamimidoyl-2-hydroxyphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-c3nc4ccc(/C(N)=N/[H])cc4[nH]3)cc2)c(O)c1
InChIInChI=1S/C21H18N6O/c22-19(23)13-6-8-16-17(9-13)27-21(26-16)12-3-1-11(2-4-12)15-7-5-14(20(24)25)10-18(15)28/h1-10,28H,(H3,22,23)(H3,24,25)(H,26,27)
InChIKeyVYJOWVQQJBILOA-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.17
Rot. Bonds4

About 2-[4-(4-carbamimidoyl-2-hydroxyphenyl)phenyl]-3H-benzimidazole-5-carboximidamide

2-[4-(4-carbamimidoyl-2-hydroxyphenyl)phenyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 135487528) has the molecular formula C21H18N6O and a molecular weight of 370.42 g/mol. Its IUPAC name is 2-[4-(4-carbamimidoyl-2-hydroxyphenyl)phenyl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[4-(4-carbamimidoyl-2-hydroxyphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
PubChem CID135487528
Molecular FormulaC21H18N6O
Molecular Weight370.42 g/mol
Exact Mass370.15
IUPAC Name2-[4-(4-carbamimidoyl-2-hydroxyphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-c3nc4ccc(/C(N)=N/[H])cc4[nH]3)cc2)c(O)c1
InChIInChI=1S/C21H18N6O/c22-19(23)13-6-8-16-17(9-13)27-21(26-16)12-3-1-11(2-4-12)15-7-5-14(20(24)25)10-18(15)28/h1-10,28H,(H3,22,23)(H3,24,25)(H,26,27)
InChIKeyVYJOWVQQJBILOA-UHFFFAOYSA-N
XLogP3.17
TPSA148.65 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.42
LogP ≤ 53.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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 2-[4-(4-carbamimidoyl-2-hydroxyphenyl)phenyl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[4-(4-carbamimidoyl-2-hydroxyphenyl)phenyl]-3H-benzimidazole-5-carboximidamide (CID 135487528) is 2-[4-(4-carbamimidoyl-2-hydroxyphenyl)phenyl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[4-(4-carbamimidoyl-2-hydroxyphenyl)phenyl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[4-(4-carbamimidoyl-2-hydroxyphenyl)phenyl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc(-c2ccc(-c3nc4ccc(/C(N)=N/[H])cc4[nH]3)cc2)c(O)c1.
What is the InChIKey of 2-[4-(4-carbamimidoyl-2-hydroxyphenyl)phenyl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is VYJOWVQQJBILOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O/c22-19(23)13-6-8-16-17(9-13)27-21(26-16)12-3-1-11(2-4-12)15-7-5-14(20(24)25)10-18(15)28/h1-10,28H,(H3,22,23)(H3,24,25)(H,26,27).
What are the key properties of 2-[4-(4-carbamimidoyl-2-hydroxyphenyl)phenyl]-3H-benzimidazole-5-carboximidamide?
2-[4-(4-carbamimidoyl-2-hydroxyphenyl)phenyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 370.42 g/mol, XLogP of 3.17, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-carbamimidoyl-2-hydroxyphenyl)phenyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 135487528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).