[3-(dimethylamino)pyrrolidin-1-yl]-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]methanone;methyl 4-(bromomethyl)benzoate;methyl 4-[(2-phenylbenzimidazol-1-yl)methyl]benzoate;2-phenyl-1H-benzimidazole;4-[(2-phenylbenzimidazol-1-yl)methyl]benzoic acid

C92H81BrN10O7 — CID 158388259

IUPAC[3-(dimethylamino)pyrrolidin-1-yl]-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]methanone;methyl 4-(bromomethyl)benzoate;methyl 4-[(2-phenylbenzimidazol-1-yl)methyl]benzoate;2-phenyl-1H-benzimidazole;4-[(2-phenylbenzimidazol-1-yl)methyl]benzoic acid
SMILESCN(C)C1CCN(C(=O)c2ccc(Cn3c(-c4ccccc4)nc4ccccc43)cc2)C1.COC(=O)c1ccc(CBr)cc1.COC(=O)c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1.O=C(O)c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1.c1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C27H28N4O.C22H18N2O2.C21H16N2O2.C13H10N2.C9H9BrO2/c1-29(2)23-16-17-30(19-23)27(32)22-14-12-20(13-15-22)18-31-25-11-7-6-10-24(25)28-26(31)21-8-4-3-5-9-21;1-26-22(25)18-13-11-16(12-14-18)15-24-20-10-6-5-9-19(20)23-21(24)17-7-3-2-4-8-17;24-21(25)17-12-10-15(11-13-17)14-23-19-9-5-4-8-18(19)22-20(23)16-6-2-1-3-7-16;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-12-9(11)8-4-2-7(6-10)3-5-8/h3-15,23H,16-19H2,1-2H3;2-14H,15H2,1H3;1-13H,14H2,(H,24,25);1-9H,(H,14,15);2-5H,6H2,1H3
InChIKeyGWPXOKGTGNUDFV-UHFFFAOYSA-N
MW1518.63 g/mol
LogP19.11
Rot. Bonds16

About [3-(dimethylamino)pyrrolidin-1-yl]-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]methanone;methyl 4-(bromomethyl)benzoate;methyl 4-[(2-phenylbenzimidazol-1-yl)methyl]benzoate;2-phenyl-1H-benzimidazole;4-[(2-phenylbenzimidazol-1-yl)methyl]benzoic acid

[3-(dimethylamino)pyrrolidin-1-yl]-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]methanone;methyl 4-(bromomethyl)benzoate;methyl 4-[(2-phenylbenzimidazol-1-yl)methyl]benzoate;2-phenyl-1H-benzimidazole;4-[(2-phenylbenzimidazol-1-yl)methyl]benzoic acid (PubChem CID 158388259) has the molecular formula C92H81BrN10O7 and a molecular weight of 1518.63 g/mol. Its IUPAC name is [3-(dimethylamino)pyrrolidin-1-yl]-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]methanone;methyl 4-(bromomethyl)benzoate;methyl 4-[(2-phenylbenzimidazol-1-yl)methyl]benzoate;2-phenyl-1H-benzimidazole;4-[(2-phenylbenzimidazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name[3-(dimethylamino)pyrrolidin-1-yl]-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]methanone;methyl 4-(bromomethyl)benzoate;methyl 4-[(2-phenylbenzimidazol-1-yl)methyl]benzoate;2-phenyl-1H-benzimidazole;4-[(2-phenylbenzimidazol-1-yl)methyl]benzoic acid
PubChem CID158388259
Molecular FormulaC92H81BrN10O7
Molecular Weight1518.63 g/mol
Exact Mass1516.55
IUPAC Name[3-(dimethylamino)pyrrolidin-1-yl]-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]methanone;methyl 4-(bromomethyl)benzoate;methyl 4-[(2-phenylbenzimidazol-1-yl)methyl]benzoate;2-phenyl-1H-benzimidazole;4-[(2-phenylbenzimidazol-1-yl)methyl]benzoic acid
SMILESCN(C)C1CCN(C(=O)c2ccc(Cn3c(-c4ccccc4)nc4ccccc43)cc2)C1.COC(=O)c1ccc(CBr)cc1.COC(=O)c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1.O=C(O)c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1.c1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C27H28N4O.C22H18N2O2.C21H16N2O2.C13H10N2.C9H9BrO2/c1-29(2)23-16-17-30(19-23)27(32)22-14-12-20(13-15-22)18-31-25-11-7-6-10-24(25)28-26(31)21-8-4-3-5-9-21;1-26-22(25)18-13-11-16(12-14-18)15-24-20-10-6-5-9-19(20)23-21(24)17-7-3-2-4-8-17;24-21(25)17-12-10-15(11-13-17)14-23-19-9-5-4-8-18(19)22-20(23)16-6-2-1-3-7-16;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-12-9(11)8-4-2-7(6-10)3-5-8/h3-15,23H,16-19H2,1-2H3;2-14H,15H2,1H3;1-13H,14H2,(H,24,25);1-9H,(H,14,15);2-5H,6H2,1H3
InChIKeyGWPXOKGTGNUDFV-UHFFFAOYSA-N
XLogP19.11
TPSA195.59 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001518.63
LogP ≤ 519.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [3-(dimethylamino)pyrrolidin-1-yl]-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]methanone;methyl 4-(bromomethyl)benzoate;methyl 4-[(2-phenylbenzimidazol-1-yl)methyl]benzoate;2-phenyl-1H-benzimidazole;4-[(2-phenylbenzimidazol-1-yl)methyl]benzoic acid with MolForge

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Related Compounds

potassium;tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;bis(tert-butyl 2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate);2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole;2-methylpropan-2-olate;2,2,2-trifluoroacetic acid
CID 158940349
2,6-Bis(benzimidazol-2-yl)pyridine-terephthalic acid-water (2/1/4)
CID 139060997
Terephthalic acid-2,2'-dimethyl-1,1'-(butane-1,4-diyl)dibenzimidazole (2/3)
CID 139074557
CID 139082410
CID 139082410
bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);4,6-dicarboxybenzene-1,3-dicarboxylate;bis(N,N-dimethylformamide);hydrate
CID 139144715
bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate
CID 139144716
benzene-1,3-dicarboxylate;bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide)
CID 139144717
methyl 2,5-bis[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]benzoate
CID 58348792
2,5-bis[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]benzoic acid
CID 68301085
2,5-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]benzoic acid
CID 68301295
methyl 2,5-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]benzoate
CID 68301319
3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(4-ethoxy-4-oxobutanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(phenylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid
CID 91350174

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)pyrrolidin-1-yl]-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]methanone;methyl 4-(bromomethyl)benzoate;methyl 4-[(2-phenylbenzimidazol-1-yl)methyl]benzoate;2-phenyl-1H-benzimidazole;4-[(2-phenylbenzimidazol-1-yl)methyl]benzoic acid?
The IUPAC name of [3-(dimethylamino)pyrrolidin-1-yl]-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]methanone;methyl 4-(bromomethyl)benzoate;methyl 4-[(2-phenylbenzimidazol-1-yl)methyl]benzoate;2-phenyl-1H-benzimidazole;4-[(2-phenylbenzimidazol-1-yl)methyl]benzoic acid (CID 158388259) is [3-(dimethylamino)pyrrolidin-1-yl]-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]methanone;methyl 4-(bromomethyl)benzoate;methyl 4-[(2-phenylbenzimidazol-1-yl)methyl]benzoate;2-phenyl-1H-benzimidazole;4-[(2-phenylbenzimidazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for [3-(dimethylamino)pyrrolidin-1-yl]-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]methanone;methyl 4-(bromomethyl)benzoate;methyl 4-[(2-phenylbenzimidazol-1-yl)methyl]benzoate;2-phenyl-1H-benzimidazole;4-[(2-phenylbenzimidazol-1-yl)methyl]benzoic acid?
The canonical SMILES for [3-(dimethylamino)pyrrolidin-1-yl]-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]methanone;methyl 4-(bromomethyl)benzoate;methyl 4-[(2-phenylbenzimidazol-1-yl)methyl]benzoate;2-phenyl-1H-benzimidazole;4-[(2-phenylbenzimidazol-1-yl)methyl]benzoic acid is CN(C)C1CCN(C(=O)c2ccc(Cn3c(-c4ccccc4)nc4ccccc43)cc2)C1.COC(=O)c1ccc(CBr)cc1.COC(=O)c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1.O=C(O)c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1.c1ccc(-c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of [3-(dimethylamino)pyrrolidin-1-yl]-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]methanone;methyl 4-(bromomethyl)benzoate;methyl 4-[(2-phenylbenzimidazol-1-yl)methyl]benzoate;2-phenyl-1H-benzimidazole;4-[(2-phenylbenzimidazol-1-yl)methyl]benzoic acid?
The InChIKey is GWPXOKGTGNUDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O.C22H18N2O2.C21H16N2O2.C13H10N2.C9H9BrO2/c1-29(2)23-16-17-30(19-23)27(32)22-14-12-20(13-15-22)18-31-25-11-7-6-10-24(25)28-26(31)21-8-4-3-5-9-21;1-26-22(25)18-13-11-16(12-14-18)15-24-20-10-6-5-9-19(20)23-21(24)17-7-3-2-4-8-17;24-21(25)17-12-10-15(11-13-17)14-23-19-9-5-4-8-18(19)22-20(23)16-6-2-1-3-7-16;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-12-9(11)8-4-2-7(6-10)3-5-8/h3-15,23H,16-19H2,1-2H3;2-14H,15H2,1H3;1-13H,14H2,(H,24,25);1-9H,(H,14,15);2-5H,6H2,1H3.
What are the key properties of [3-(dimethylamino)pyrrolidin-1-yl]-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]methanone;methyl 4-(bromomethyl)benzoate;methyl 4-[(2-phenylbenzimidazol-1-yl)methyl]benzoate;2-phenyl-1H-benzimidazole;4-[(2-phenylbenzimidazol-1-yl)methyl]benzoic acid?
[3-(dimethylamino)pyrrolidin-1-yl]-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]methanone;methyl 4-(bromomethyl)benzoate;methyl 4-[(2-phenylbenzimidazol-1-yl)methyl]benzoate;2-phenyl-1H-benzimidazole;4-[(2-phenylbenzimidazol-1-yl)methyl]benzoic acid has a molecular weight of 1518.63 g/mol, XLogP of 19.11, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)pyrrolidin-1-yl]-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]methanone;methyl 4-(bromomethyl)benzoate;methyl 4-[(2-phenylbenzimidazol-1-yl)methyl]benzoate;2-phenyl-1H-benzimidazole;4-[(2-phenylbenzimidazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 158388259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).