acetic acid;2-[5-(4-carbamimidoylphenyl)-2-hydroxyphenyl]-3H-benzimidazole-5-carboximidamide

C23H22N6O3 — CID 135430170

IUPACacetic acid;2-[5-(4-carbamimidoylphenyl)-2-hydroxyphenyl]-3H-benzimidazole-5-carboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(-c2ccc(O)c(-c3nc4ccc(/C(N)=N/[H])cc4[nH]3)c2)cc1
InChIInChI=1S/C21H18N6O.C2H4O2/c22-19(23)12-3-1-11(2-4-12)13-6-8-18(28)15(9-13)21-26-16-7-5-14(20(24)25)10-17(16)27-21;1-2(3)4/h1-10,28H,(H3,22,23)(H3,24,25)(H,26,27);1H3,(H,3,4)
InChIKeyMCNQTAPHCORHQZ-UHFFFAOYSA-N
MW430.47 g/mol
LogP3.26
Rot. Bonds4

About acetic acid;2-[5-(4-carbamimidoylphenyl)-2-hydroxyphenyl]-3H-benzimidazole-5-carboximidamide

acetic acid;2-[5-(4-carbamimidoylphenyl)-2-hydroxyphenyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 135430170) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is acetic acid;2-[5-(4-carbamimidoylphenyl)-2-hydroxyphenyl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Nameacetic acid;2-[5-(4-carbamimidoylphenyl)-2-hydroxyphenyl]-3H-benzimidazole-5-carboximidamide
PubChem CID135430170
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Nameacetic acid;2-[5-(4-carbamimidoylphenyl)-2-hydroxyphenyl]-3H-benzimidazole-5-carboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(-c2ccc(O)c(-c3nc4ccc(/C(N)=N/[H])cc4[nH]3)c2)cc1
InChIInChI=1S/C21H18N6O.C2H4O2/c22-19(23)12-3-1-11(2-4-12)13-6-8-18(28)15(9-13)21-26-16-7-5-14(20(24)25)10-17(16)27-21;1-2(3)4/h1-10,28H,(H3,22,23)(H3,24,25)(H,26,27);1H3,(H,3,4)
InChIKeyMCNQTAPHCORHQZ-UHFFFAOYSA-N
XLogP3.26
TPSA185.95 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.47
LogP ≤ 53.26
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 acetic acid;2-[5-(4-carbamimidoylphenyl)-2-hydroxyphenyl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of acetic acid;2-[5-(4-carbamimidoylphenyl)-2-hydroxyphenyl]-3H-benzimidazole-5-carboximidamide (CID 135430170) is acetic acid;2-[5-(4-carbamimidoylphenyl)-2-hydroxyphenyl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for acetic acid;2-[5-(4-carbamimidoylphenyl)-2-hydroxyphenyl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for acetic acid;2-[5-(4-carbamimidoylphenyl)-2-hydroxyphenyl]-3H-benzimidazole-5-carboximidamide is CC(=O)O.[H]/N=C(\N)c1ccc(-c2ccc(O)c(-c3nc4ccc(/C(N)=N/[H])cc4[nH]3)c2)cc1.
What is the InChIKey of acetic acid;2-[5-(4-carbamimidoylphenyl)-2-hydroxyphenyl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is MCNQTAPHCORHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O.C2H4O2/c22-19(23)12-3-1-11(2-4-12)13-6-8-18(28)15(9-13)21-26-16-7-5-14(20(24)25)10-17(16)27-21;1-2(3)4/h1-10,28H,(H3,22,23)(H3,24,25)(H,26,27);1H3,(H,3,4).
What are the key properties of acetic acid;2-[5-(4-carbamimidoylphenyl)-2-hydroxyphenyl]-3H-benzimidazole-5-carboximidamide?
acetic acid;2-[5-(4-carbamimidoylphenyl)-2-hydroxyphenyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 430.47 g/mol, XLogP of 3.26, 4 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[5-(4-carbamimidoylphenyl)-2-hydroxyphenyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 135430170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).