N-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.2]octane-2-carboxamide

C33H38N4O2 — CID 58953867

IUPACN-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.2]octane-2-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(-c2nc3ccc(NC(=O)C4CC5CCC4CC5)cc3[nH]2)cc1
InChIInChI=1S/C33H38N4O2/c38-31(37-33-16-20-11-21(17-33)13-22(12-20)18-33)25-7-5-24(6-8-25)30-35-28-10-9-26(15-29(28)36-30)34-32(39)27-14-19-1-3-23(27)4-2-19/h5-10,15,19-23,27H,1-4,11-14,16-18H2,(H,34,39)(H,35,36)(H,37,38)
InChIKeyMIUQDRFVQKUNFT-UHFFFAOYSA-N
MW522.69 g/mol
LogP6.69
Rot. Bonds5

About N-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.2]octane-2-carboxamide

N-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.2]octane-2-carboxamide (PubChem CID 58953867) has the molecular formula C33H38N4O2 and a molecular weight of 522.69 g/mol. Its IUPAC name is N-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.2]octane-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.2]octane-2-carboxamide
PubChem CID58953867
Molecular FormulaC33H38N4O2
Molecular Weight522.69 g/mol
Exact Mass522.30
IUPAC NameN-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.2]octane-2-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(-c2nc3ccc(NC(=O)C4CC5CCC4CC5)cc3[nH]2)cc1
InChIInChI=1S/C33H38N4O2/c38-31(37-33-16-20-11-21(17-33)13-22(12-20)18-33)25-7-5-24(6-8-25)30-35-28-10-9-26(15-29(28)36-30)34-32(39)27-14-19-1-3-23(27)4-2-19/h5-10,15,19-23,27H,1-4,11-14,16-18H2,(H,34,39)(H,35,36)(H,37,38)
InChIKeyMIUQDRFVQKUNFT-UHFFFAOYSA-N
XLogP6.69
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[4-(methylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.2]octane-2-carboxamide
CID 58953883
N-(1-adamantyl)-4-[6-[(4-methylidenecyclohexanecarbonyl)amino]-1H-benzimidazol-2-yl]benzamide
CID 142169310
N-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide
CID 11318815
N-[4-[6-(bicyclo[2.2.1]heptane-2-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide
CID 10142190
N-[2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 10276939
2-(4-acetamidophenyl)-N-(1-adamantyl)-3H-benzimidazole-5-carboxamide
CID 11304932
N-[2-[4-[(2-methylspiro[2.5]octan-8-yl)carbamoyl]phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 142169407
N-[2-[4-(cyclohexanecarbonylamino)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 10161461
4-[6-(cyclopentanecarbonylamino)-1H-benzimidazol-2-yl]-N-[(1R,3S,7S)-5-methyl-5-tricyclo[5.2.1.03,9]decanyl]benzamide
CID 142169522
N-[4-[6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1H-benzimidazol-2-yl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 10228230
2-[4-(1-adamantylcarbamoyl)phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide
CID 11488738
N-[4-(6-acetamido-1H-benzimidazol-2-yl)phenyl]cyclohexanecarboxamide;N-[4-(6-acetamido-1H-benzimidazol-2-yl)phenyl]cyclopentanecarboxamide;N-[2-[4-(cyclohexanecarbonylamino)phenyl]-3H-benzimidazol-5-yl]cycloheptanecarboxamide;N-[2-[4-(cyclopentanecarbonylamino)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide;bis(N-[2-[4-(cyclopentanecarbonylamino)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide);N-[2-[4-(cyclopentanecarbonylamino)phenyl]-3H-benzimidazol-5-yl]cycloheptanecarboxamide
CID 160657271

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.2]octane-2-carboxamide?
The IUPAC name of N-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.2]octane-2-carboxamide (CID 58953867) is N-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.2]octane-2-carboxamide.
What is the SMILES notation for N-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.2]octane-2-carboxamide?
The canonical SMILES for N-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.2]octane-2-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(-c2nc3ccc(NC(=O)C4CC5CCC4CC5)cc3[nH]2)cc1.
What is the InChIKey of N-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.2]octane-2-carboxamide?
The InChIKey is MIUQDRFVQKUNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O2/c38-31(37-33-16-20-11-21(17-33)13-22(12-20)18-33)25-7-5-24(6-8-25)30-35-28-10-9-26(15-29(28)36-30)34-32(39)27-14-19-1-3-23(27)4-2-19/h5-10,15,19-23,27H,1-4,11-14,16-18H2,(H,34,39)(H,35,36)(H,37,38).
What are the key properties of N-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.2]octane-2-carboxamide?
N-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.2]octane-2-carboxamide has a molecular weight of 522.69 g/mol, XLogP of 6.69, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.2]octane-2-carboxamide is sourced from PubChem (CID 58953867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).