N-[4-[4-(3H-benzimidazole-5-carbonylamino)anilino]phenyl]-3H-benzimidazole-5-carboxamide

C28H21N7O2 — CID 67686736

IUPACN-[4-[4-(3H-benzimidazole-5-carbonylamino)anilino]phenyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(Nc2ccc(NC(=O)c3ccc4nc[nH]c4c3)cc2)cc1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C28H21N7O2/c36-27(17-1-11-23-25(13-17)31-15-29-23)34-21-7-3-19(4-8-21)33-20-5-9-22(10-6-20)35-28(37)18-2-12-24-26(14-18)32-16-30-24/h1-16,33H,(H,29,31)(H,30,32)(H,34,36)(H,35,37)
InChIKeyNFODDOAOQCJEFO-UHFFFAOYSA-N
MW487.52 g/mol
LogP5.69
Rot. Bonds6

About N-[4-[4-(3H-benzimidazole-5-carbonylamino)anilino]phenyl]-3H-benzimidazole-5-carboxamide

N-[4-[4-(3H-benzimidazole-5-carbonylamino)anilino]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 67686736) has the molecular formula C28H21N7O2 and a molecular weight of 487.52 g/mol. Its IUPAC name is N-[4-[4-(3H-benzimidazole-5-carbonylamino)anilino]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(3H-benzimidazole-5-carbonylamino)anilino]phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID67686736
Molecular FormulaC28H21N7O2
Molecular Weight487.52 g/mol
Exact Mass487.18
IUPAC NameN-[4-[4-(3H-benzimidazole-5-carbonylamino)anilino]phenyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(Nc2ccc(NC(=O)c3ccc4nc[nH]c4c3)cc2)cc1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C28H21N7O2/c36-27(17-1-11-23-25(13-17)31-15-29-23)34-21-7-3-19(4-8-21)33-20-5-9-22(10-6-20)35-28(37)18-2-12-24-26(14-18)32-16-30-24/h1-16,33H,(H,29,31)(H,30,32)(H,34,36)(H,35,37)
InChIKeyNFODDOAOQCJEFO-UHFFFAOYSA-N
XLogP5.69
TPSA127.59 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 55.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[4-(dimethylamino)anilino]phenyl]-3H-benzimidazole-5-carboxamide
CID 67113871
N-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxamide
CID 28739583
N-quinoxalin-6-yl-3H-benzimidazole-5-carboxamide
CID 110743788
N-(6-chloro-3-pyridinyl)-3H-benzimidazole-5-carboxamide
CID 78961453
N-(3-acetamidophenyl)-3H-benzimidazole-5-carboxamide
CID 27259059
N-(3-carbamoylphenyl)-3H-benzimidazole-5-carboxamide
CID 60630265
N-(3-chloro-4-hydroxyphenyl)-3H-benzimidazole-5-carboxamide
CID 64788874
N-(3-chlorophenyl)-3H-benzimidazole-5-carboxamide
CID 18847548
N-(3H-benzimidazol-5-yl)-4-(methylamino)benzamide
CID 115161081
N-(3H-benzimidazol-5-yl)pyridine-4-carboxamide;hydrochloride
CID 110778958
N-(3H-benzimidazol-5-yl)-6-bromonaphthalene-2-carboxamide
CID 11617554
N-(2-oxo-3H-1,3-benzoxazol-6-yl)-3H-benzimidazole-5-carboxamide
CID 110662054

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3H-benzimidazole-5-carbonylamino)anilino]phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[4-[4-(3H-benzimidazole-5-carbonylamino)anilino]phenyl]-3H-benzimidazole-5-carboxamide (CID 67686736) is N-[4-[4-(3H-benzimidazole-5-carbonylamino)anilino]phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[4-(3H-benzimidazole-5-carbonylamino)anilino]phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[4-(3H-benzimidazole-5-carbonylamino)anilino]phenyl]-3H-benzimidazole-5-carboxamide is O=C(Nc1ccc(Nc2ccc(NC(=O)c3ccc4nc[nH]c4c3)cc2)cc1)c1ccc2nc[nH]c2c1.
What is the InChIKey of N-[4-[4-(3H-benzimidazole-5-carbonylamino)anilino]phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is NFODDOAOQCJEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N7O2/c36-27(17-1-11-23-25(13-17)31-15-29-23)34-21-7-3-19(4-8-21)33-20-5-9-22(10-6-20)35-28(37)18-2-12-24-26(14-18)32-16-30-24/h1-16,33H,(H,29,31)(H,30,32)(H,34,36)(H,35,37).
What are the key properties of N-[4-[4-(3H-benzimidazole-5-carbonylamino)anilino]phenyl]-3H-benzimidazole-5-carboxamide?
N-[4-[4-(3H-benzimidazole-5-carbonylamino)anilino]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 487.52 g/mol, XLogP of 5.69, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3H-benzimidazole-5-carbonylamino)anilino]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 67686736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).