N-[2-[2-(adamantane-1-carbonylamino)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide

C35H40N4O2 — CID 4575685

IUPACN-[2-[2-(adamantane-1-carbonylamino)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide
SMILESO=C(Nc1ccc2nc(-c3ccccc3NC(=O)C34CC5CC(CC(C5)C3)C4)[nH]c2c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C35H40N4O2/c40-32(34-14-20-7-21(15-34)9-22(8-20)16-34)36-26-5-6-29-30(13-26)38-31(37-29)27-3-1-2-4-28(27)39-33(41)35-17-23-10-24(18-35)12-25(11-23)19-35/h1-6,13,20-25H,7-12,14-19H2,(H,36,40)(H,37,38)(H,39,41)
InChIKeyTVGQXNBCRZGQDW-UHFFFAOYSA-N
MW548.73 g/mol
LogP7.54
Rot. Bonds5

About N-[2-[2-(adamantane-1-carbonylamino)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide

N-[2-[2-(adamantane-1-carbonylamino)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide (PubChem CID 4575685) has the molecular formula C35H40N4O2 and a molecular weight of 548.73 g/mol. Its IUPAC name is N-[2-[2-(adamantane-1-carbonylamino)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(adamantane-1-carbonylamino)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide
PubChem CID4575685
Molecular FormulaC35H40N4O2
Molecular Weight548.73 g/mol
Exact Mass548.32
IUPAC NameN-[2-[2-(adamantane-1-carbonylamino)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide
SMILESO=C(Nc1ccc2nc(-c3ccccc3NC(=O)C34CC5CC(CC(C5)C3)C4)[nH]c2c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C35H40N4O2/c40-32(34-14-20-7-21(15-34)9-22(8-20)16-34)36-26-5-6-29-30(13-26)38-31(37-29)27-3-1-2-4-28(27)39-33(41)35-17-23-10-24(18-35)12-25(11-23)19-35/h1-6,13,20-25H,7-12,14-19H2,(H,36,40)(H,37,38)(H,39,41)
InChIKeyTVGQXNBCRZGQDW-UHFFFAOYSA-N
XLogP7.54
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 ≤ 57.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]-4-hydroxyphenyl]adamantane-1-carboxamide
CID 4105919
N-[4-(6-benzamido-1H-benzimidazol-2-yl)phenyl]adamantane-1-carboxamide
CID 10163454
N-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide
CID 4175168
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-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide
CID 20695068
N-[2-[2-[6-(2,2-dimethylpropanoylamino)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]-2,2-dimethylpropanamide
CID 10413942
2-[2-fluoro-4-[[(7S)-3-hydroxyadamantane-1-carbonyl]amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide
CID 71169914
2-[2-fluoro-4-[(3-hydroxyadamantane-1-carbonyl)amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide
CID 11318449
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
2-[4-[(4-hydroxyadamantane-1-carbonyl)amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide
CID 11202955
N-[4-(adamantane-1-carbonylamino)naphthalen-2-yl]adamantane-1-carboxamide
CID 171577080

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(adamantane-1-carbonylamino)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide?
The IUPAC name of N-[2-[2-(adamantane-1-carbonylamino)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide (CID 4575685) is N-[2-[2-(adamantane-1-carbonylamino)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-[2-(adamantane-1-carbonylamino)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-[2-(adamantane-1-carbonylamino)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide is O=C(Nc1ccc2nc(-c3ccccc3NC(=O)C34CC5CC(CC(C5)C3)C4)[nH]c2c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-[2-(adamantane-1-carbonylamino)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide?
The InChIKey is TVGQXNBCRZGQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O2/c40-32(34-14-20-7-21(15-34)9-22(8-20)16-34)36-26-5-6-29-30(13-26)38-31(37-29)27-3-1-2-4-28(27)39-33(41)35-17-23-10-24(18-35)12-25(11-23)19-35/h1-6,13,20-25H,7-12,14-19H2,(H,36,40)(H,37,38)(H,39,41).
What are the key properties of N-[2-[2-(adamantane-1-carbonylamino)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide?
N-[2-[2-(adamantane-1-carbonylamino)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide has a molecular weight of 548.73 g/mol, XLogP of 7.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(adamantane-1-carbonylamino)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide is sourced from PubChem (CID 4575685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).