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

C31H36N4O2 — CID 11431940

IUPAC2-[4-(adamantane-1-carbonylamino)phenyl]-N-cyclohexyl-3H-benzimidazole-5-carboxamide
SMILESO=C(NC1CCCCC1)c1ccc2nc(-c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)[nH]c2c1
InChIInChI=1S/C31H36N4O2/c36-29(32-24-4-2-1-3-5-24)23-8-11-26-27(15-23)35-28(34-26)22-6-9-25(10-7-22)33-30(37)31-16-19-12-20(17-31)14-21(13-19)18-31/h6-11,15,19-21,24H,1-5,12-14,16-18H2,(H,32,36)(H,33,37)(H,34,35)
InChIKeyMBEZXIWXFVCRQE-UHFFFAOYSA-N
MW496.66 g/mol
LogP6.45
Rot. Bonds5

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

2-[4-(adamantane-1-carbonylamino)phenyl]-N-cyclohexyl-3H-benzimidazole-5-carboxamide (PubChem CID 11431940) has the molecular formula C31H36N4O2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 2-[4-(adamantane-1-carbonylamino)phenyl]-N-cyclohexyl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-(adamantane-1-carbonylamino)phenyl]-N-cyclohexyl-3H-benzimidazole-5-carboxamide
PubChem CID11431940
Molecular FormulaC31H36N4O2
Molecular Weight496.66 g/mol
Exact Mass496.28
IUPAC Name2-[4-(adamantane-1-carbonylamino)phenyl]-N-cyclohexyl-3H-benzimidazole-5-carboxamide
SMILESO=C(NC1CCCCC1)c1ccc2nc(-c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)[nH]c2c1
InChIInChI=1S/C31H36N4O2/c36-29(32-24-4-2-1-3-5-24)23-8-11-26-27(15-23)35-28(34-26)22-6-9-25(10-7-22)33-30(37)31-16-19-12-20(17-31)14-21(13-19)18-31/h6-11,15,19-21,24H,1-5,12-14,16-18H2,(H,32,36)(H,33,37)(H,34,35)
InChIKeyMBEZXIWXFVCRQE-UHFFFAOYSA-N
XLogP6.45
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 56.45
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-cyclohexyl-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-(adamantane-1-carbonylamino)phenyl]-N-cyclohexyl-3H-benzimidazole-5-carboxamide (CID 11431940) is 2-[4-(adamantane-1-carbonylamino)phenyl]-N-cyclohexyl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-(adamantane-1-carbonylamino)phenyl]-N-cyclohexyl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-(adamantane-1-carbonylamino)phenyl]-N-cyclohexyl-3H-benzimidazole-5-carboxamide is O=C(NC1CCCCC1)c1ccc2nc(-c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-(adamantane-1-carbonylamino)phenyl]-N-cyclohexyl-3H-benzimidazole-5-carboxamide?
The InChIKey is MBEZXIWXFVCRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O2/c36-29(32-24-4-2-1-3-5-24)23-8-11-26-27(15-23)35-28(34-26)22-6-9-25(10-7-22)33-30(37)31-16-19-12-20(17-31)14-21(13-19)18-31/h6-11,15,19-21,24H,1-5,12-14,16-18H2,(H,32,36)(H,33,37)(H,34,35).
What are the key properties of 2-[4-(adamantane-1-carbonylamino)phenyl]-N-cyclohexyl-3H-benzimidazole-5-carboxamide?
2-[4-(adamantane-1-carbonylamino)phenyl]-N-cyclohexyl-3H-benzimidazole-5-carboxamide has a molecular weight of 496.66 g/mol, XLogP of 6.45, 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-cyclohexyl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 11431940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).