4-(4-acetylphenoxy)-N-[2-amino-4-[3-amino-4-(methylamino)phenyl]phenyl]benzamide;2-methyl-6-[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole

C56H48N8O4 — CID 158384502

IUPAC4-(4-acetylphenoxy)-N-[2-amino-4-[3-amino-4-(methylamino)phenyl]phenyl]benzamide;2-methyl-6-[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
SMILESCNc1ccc(-c2ccc(NC(=O)c3ccc(Oc4ccc(C(C)=O)cc4)cc3)c(N)c2)cc1N.Cc1ccc(Oc2ccc(-c3nc4ccc(-c5ccc6nc(C)[nH]c6c5)cc4[nH]3)cc2)cc1
InChIInChI=1S/C28H26N4O3.C28H22N4O/c1-17(33)18-3-9-22(10-4-18)35-23-11-5-19(6-12-23)28(34)32-27-14-8-21(16-25(27)30)20-7-13-26(31-2)24(29)15-20;1-17-3-9-22(10-4-17)33-23-11-5-19(6-12-23)28-31-25-14-8-21(16-27(25)32-28)20-7-13-24-26(15-20)30-18(2)29-24/h3-16,31H,29-30H2,1-2H3,(H,32,34);3-16H,1-2H3,(H,29,30)(H,31,32)
InChIKeyGWEYRONHVNKEEW-UHFFFAOYSA-N
MW897.05 g/mol
LogP12.99
Rot. Bonds11

About 4-(4-acetylphenoxy)-N-[2-amino-4-[3-amino-4-(methylamino)phenyl]phenyl]benzamide;2-methyl-6-[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole

4-(4-acetylphenoxy)-N-[2-amino-4-[3-amino-4-(methylamino)phenyl]phenyl]benzamide;2-methyl-6-[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole (PubChem CID 158384502) has the molecular formula C56H48N8O4 and a molecular weight of 897.05 g/mol. Its IUPAC name is 4-(4-acetylphenoxy)-N-[2-amino-4-[3-amino-4-(methylamino)phenyl]phenyl]benzamide;2-methyl-6-[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole.

Molecular Properties

Compound Name4-(4-acetylphenoxy)-N-[2-amino-4-[3-amino-4-(methylamino)phenyl]phenyl]benzamide;2-methyl-6-[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
PubChem CID158384502
Molecular FormulaC56H48N8O4
Molecular Weight897.05 g/mol
Exact Mass896.38
IUPAC Name4-(4-acetylphenoxy)-N-[2-amino-4-[3-amino-4-(methylamino)phenyl]phenyl]benzamide;2-methyl-6-[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
SMILESCNc1ccc(-c2ccc(NC(=O)c3ccc(Oc4ccc(C(C)=O)cc4)cc3)c(N)c2)cc1N.Cc1ccc(Oc2ccc(-c3nc4ccc(-c5ccc6nc(C)[nH]c6c5)cc4[nH]3)cc2)cc1
InChIInChI=1S/C28H26N4O3.C28H22N4O/c1-17(33)18-3-9-22(10-4-18)35-23-11-5-19(6-12-23)28(34)32-27-14-8-21(16-25(27)30)20-7-13-26(31-2)24(29)15-20;1-17-3-9-22(10-4-17)33-23-11-5-19(6-12-23)28-31-25-14-8-21(16-27(25)32-28)20-7-13-24-26(15-20)30-18(2)29-24/h3-16,31H,29-30H2,1-2H3,(H,32,34);3-16H,1-2H3,(H,29,30)(H,31,32)
InChIKeyGWEYRONHVNKEEW-UHFFFAOYSA-N
XLogP12.99
TPSA186.06 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.05
LogP ≤ 512.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dimethylphenyl)-4-(6-methyl-1H-benzimidazol-2-yl)benzamide
CID 100578809
N-(3,5-dimethylphenyl)-4-(6-methyl-1H-benzimidazol-2-yl)benzamide
CID 100578861
N-tert-butyl-4-(6-methyl-1H-benzimidazol-2-yl)benzamide
CID 100578594
2-(2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carboxylic acid
CID 71243393
N-(3,4-dimethylphenyl)-4-(6-methyl-1H-benzimidazol-2-yl)benzamide
CID 100578851
N-(4-bromophenyl)-4-(6-methyl-1H-benzimidazol-2-yl)benzamide
CID 100578973
4-chloro-N-[2-[4-(methylamino)phenyl]-3H-benzimidazol-5-yl]benzamide
CID 142812719
4-(3,4-diaminophenyl)benzene-1,2-diamine;4-[9-(4-formyloxyphenyl)fluoren-9-yl]benzoic acid;2-methyl-6-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 162071017
2-[4-(4-chlorophenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 10155700
N-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]benzamide
CID 40617579
4-chloro-N-[6-(diethylamino)-2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]benzamide
CID 59530548
methyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate
CID 1144077

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenoxy)-N-[2-amino-4-[3-amino-4-(methylamino)phenyl]phenyl]benzamide;2-methyl-6-[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole?
The IUPAC name of 4-(4-acetylphenoxy)-N-[2-amino-4-[3-amino-4-(methylamino)phenyl]phenyl]benzamide;2-methyl-6-[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole (CID 158384502) is 4-(4-acetylphenoxy)-N-[2-amino-4-[3-amino-4-(methylamino)phenyl]phenyl]benzamide;2-methyl-6-[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole.
What is the SMILES notation for 4-(4-acetylphenoxy)-N-[2-amino-4-[3-amino-4-(methylamino)phenyl]phenyl]benzamide;2-methyl-6-[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole?
The canonical SMILES for 4-(4-acetylphenoxy)-N-[2-amino-4-[3-amino-4-(methylamino)phenyl]phenyl]benzamide;2-methyl-6-[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole is CNc1ccc(-c2ccc(NC(=O)c3ccc(Oc4ccc(C(C)=O)cc4)cc3)c(N)c2)cc1N.Cc1ccc(Oc2ccc(-c3nc4ccc(-c5ccc6nc(C)[nH]c6c5)cc4[nH]3)cc2)cc1.
What is the InChIKey of 4-(4-acetylphenoxy)-N-[2-amino-4-[3-amino-4-(methylamino)phenyl]phenyl]benzamide;2-methyl-6-[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole?
The InChIKey is GWEYRONHVNKEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3.C28H22N4O/c1-17(33)18-3-9-22(10-4-18)35-23-11-5-19(6-12-23)28(34)32-27-14-8-21(16-25(27)30)20-7-13-26(31-2)24(29)15-20;1-17-3-9-22(10-4-17)33-23-11-5-19(6-12-23)28-31-25-14-8-21(16-27(25)32-28)20-7-13-24-26(15-20)30-18(2)29-24/h3-16,31H,29-30H2,1-2H3,(H,32,34);3-16H,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 4-(4-acetylphenoxy)-N-[2-amino-4-[3-amino-4-(methylamino)phenyl]phenyl]benzamide;2-methyl-6-[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole?
4-(4-acetylphenoxy)-N-[2-amino-4-[3-amino-4-(methylamino)phenyl]phenyl]benzamide;2-methyl-6-[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole has a molecular weight of 897.05 g/mol, XLogP of 12.99, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenoxy)-N-[2-amino-4-[3-amino-4-(methylamino)phenyl]phenyl]benzamide;2-methyl-6-[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole is sourced from PubChem (CID 158384502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).