N-[3-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]-4-hydroxyphenyl]adamantane-1-carboxamide

C35H40N4O3 — CID 4105919

About N-[3-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]-4-hydroxyphenyl]adamantane-1-carboxamide

N-[3-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]-4-hydroxyphenyl]adamantane-1-carboxamide (PubChem CID 4105919) has the molecular formula C35H40N4O3 and a molecular weight of 564.73 g/mol. Its IUPAC name is N-[3-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]-4-hydroxyphenyl]adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]-4-hydroxyphenyl]adamantane-1-carboxamide
• PubChem CID: 4105919
• Molecular Formula: C35H40N4O3
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.31
• IUPAC Name: N-[3-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]-4-hydroxyphenyl]adamantane-1-carboxamide
• SMILES: O=C(Nc1ccc(O)c(-c2nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3[nH]2)c1)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C35H40N4O3/c40-30-4-2-25(36-32(41)34-13-19-5-20(14-34)7-21(6-19)15-34)11-27(30)31-38-28-3-1-26(12-29(28)39-31)37-33(42)35-16-22-8-23(17-35)10-24(9-22)18-35/h1-4,11-12,19-24,40H,5-10,13-18H2,(H,36,41)(H,37,42)(H,38,39)
• InChIKey: MFBFFWITVQRYKK-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 107.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]-4-hydroxyphenyl]adamantane-1-carboxamide?

The IUPAC name of N-[3-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]-4-hydroxyphenyl]adamantane-1-carboxamide (CID 4105919) is N-[3-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]-4-hydroxyphenyl]adamantane-1-carboxamide.

What is the SMILES notation for N-[3-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]-4-hydroxyphenyl]adamantane-1-carboxamide?

The canonical SMILES for N-[3-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]-4-hydroxyphenyl]adamantane-1-carboxamide is O=C(Nc1ccc(O)c(-c2nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3[nH]2)c1)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of N-[3-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]-4-hydroxyphenyl]adamantane-1-carboxamide?

The InChIKey is MFBFFWITVQRYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O3/c40-30-4-2-25(36-32(41)34-13-19-5-20(14-34)7-21(6-19)15-34)11-27(30)31-38-28-3-1-26(12-29(28)39-31)37-33(42)35-16-22-8-23(17-35)10-24(9-22)18-35/h1-4,11-12,19-24,40H,5-10,13-18H2,(H,36,41)(H,37,42)(H,38,39).

What are the key properties of N-[3-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]-4-hydroxyphenyl]adamantane-1-carboxamide?

N-[3-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]-4-hydroxyphenyl]adamantane-1-carboxamide has a molecular weight of 564.73 g/mol, XLogP of 7.25, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]-4-hydroxyphenyl]adamantane-1-carboxamide is sourced from PubChem (CID 4105919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).