2-[4-(adamantane-1-carbonylamino)phenyl]-N-(1-adamantyl)-3H-benzimidazole-5-carboxamide

C35H40N4O2 — CID 11226607

IUPAC2-[4-(adamantane-1-carbonylamino)phenyl]-N-(1-adamantyl)-3H-benzimidazole-5-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1ccc2nc(-c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)[nH]c2c1
InChIInChI=1S/C35H40N4O2/c40-32(39-35-17-23-10-24(18-35)12-25(11-23)19-35)27-3-6-29-30(13-27)38-31(37-29)26-1-4-28(5-2-26)36-33(41)34-14-20-7-21(15-34)9-22(8-20)16-34/h1-6,13,20-25H,7-12,14-19H2,(H,36,41)(H,37,38)(H,39,40)
InChIKeyBLMNEKCDIRQQFX-UHFFFAOYSA-N
MW548.73 g/mol
LogP7.08
Rot. Bonds5

About 2-[4-(adamantane-1-carbonylamino)phenyl]-N-(1-adamantyl)-3H-benzimidazole-5-carboxamide

2-[4-(adamantane-1-carbonylamino)phenyl]-N-(1-adamantyl)-3H-benzimidazole-5-carboxamide (PubChem CID 11226607) has the molecular formula C35H40N4O2 and a molecular weight of 548.73 g/mol. Its IUPAC name is 2-[4-(adamantane-1-carbonylamino)phenyl]-N-(1-adamantyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-(adamantane-1-carbonylamino)phenyl]-N-(1-adamantyl)-3H-benzimidazole-5-carboxamide
PubChem CID11226607
Molecular FormulaC35H40N4O2
Molecular Weight548.73 g/mol
Exact Mass548.32
IUPAC Name2-[4-(adamantane-1-carbonylamino)phenyl]-N-(1-adamantyl)-3H-benzimidazole-5-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1ccc2nc(-c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)[nH]c2c1
InChIInChI=1S/C35H40N4O2/c40-32(39-35-17-23-10-24(18-35)12-25(11-23)19-35)27-3-6-29-30(13-27)38-31(37-29)26-1-4-28(5-2-26)36-33(41)34-14-20-7-21(15-34)9-22(8-20)16-34/h1-6,13,20-25H,7-12,14-19H2,(H,36,41)(H,37,38)(H,39,40)
InChIKeyBLMNEKCDIRQQFX-UHFFFAOYSA-N
XLogP7.08
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(adamantane-1-carbonylamino)phenyl]-N-(1-adamantyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-(adamantane-1-carbonylamino)phenyl]-N-(1-adamantyl)-3H-benzimidazole-5-carboxamide (CID 11226607) is 2-[4-(adamantane-1-carbonylamino)phenyl]-N-(1-adamantyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-(adamantane-1-carbonylamino)phenyl]-N-(1-adamantyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-(adamantane-1-carbonylamino)phenyl]-N-(1-adamantyl)-3H-benzimidazole-5-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc2nc(-c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-(adamantane-1-carbonylamino)phenyl]-N-(1-adamantyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is BLMNEKCDIRQQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O2/c40-32(39-35-17-23-10-24(18-35)12-25(11-23)19-35)27-3-6-29-30(13-27)38-31(37-29)26-1-4-28(5-2-26)36-33(41)34-14-20-7-21(15-34)9-22(8-20)16-34/h1-6,13,20-25H,7-12,14-19H2,(H,36,41)(H,37,38)(H,39,40).
What are the key properties of 2-[4-(adamantane-1-carbonylamino)phenyl]-N-(1-adamantyl)-3H-benzimidazole-5-carboxamide?
2-[4-(adamantane-1-carbonylamino)phenyl]-N-(1-adamantyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 548.73 g/mol, XLogP of 7.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(adamantane-1-carbonylamino)phenyl]-N-(1-adamantyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 11226607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).