4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;ethanol;4-methoxybenzene-1,2-diamine;3-[[2-[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;4-methoxy-2-nitroaniline

C61H72N12O9 — CID 161441837

IUPAC4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;ethanol;4-methoxybenzene-1,2-diamine;3-[[2-[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;4-methoxy-2-nitroaniline
SMILESCCO.CN(C)CCCOc1ccc2nc(-c3ccc(C=O)cc3)[nH]c2c1.COc1ccc(N)c(N)c1.COc1ccc(N)c([N+](=O)[O-])c1.COc1ccc2nc(-c3ccc(-c4nc5ccc(OCCCN(C)C)cc5[nH]4)cc3)[nH]c2c1
InChIInChI=1S/C26H27N5O2.C19H21N3O2.C7H8N2O3.C7H10N2O.C2H6O/c1-31(2)13-4-14-33-20-10-12-22-24(16-20)30-26(28-22)18-7-5-17(6-8-18)25-27-21-11-9-19(32-3)15-23(21)29-25;1-22(2)10-3-11-24-16-8-9-17-18(12-16)21-19(20-17)15-6-4-14(13-23)5-7-15;1-12-5-2-3-6(8)7(4-5)9(10)11;1-10-5-2-3-6(8)7(9)4-5;1-2-3/h5-12,15-16H,4,13-14H2,1-3H3,(H,27,29)(H,28,30);4-9,12-13H,3,10-11H2,1-2H3,(H,20,21);2-4H,8H2,1H3;2-4H,8-9H2,1H3;3H,2H2,1H3
InChIKeyVZJLLVJTHVXNGW-UHFFFAOYSA-N
MW1117.32 g/mol
LogP10.53
Rot. Bonds18

About 4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;ethanol;4-methoxybenzene-1,2-diamine;3-[[2-[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;4-methoxy-2-nitroaniline

4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;ethanol;4-methoxybenzene-1,2-diamine;3-[[2-[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;4-methoxy-2-nitroaniline (PubChem CID 161441837) has the molecular formula C61H72N12O9 and a molecular weight of 1117.32 g/mol. Its IUPAC name is 4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;ethanol;4-methoxybenzene-1,2-diamine;3-[[2-[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;4-methoxy-2-nitroaniline.

Molecular Properties

Compound Name4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;ethanol;4-methoxybenzene-1,2-diamine;3-[[2-[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;4-methoxy-2-nitroaniline
PubChem CID161441837
Molecular FormulaC61H72N12O9
Molecular Weight1117.32 g/mol
Exact Mass1116.55
IUPAC Name4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;ethanol;4-methoxybenzene-1,2-diamine;3-[[2-[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;4-methoxy-2-nitroaniline
SMILESCCO.CN(C)CCCOc1ccc2nc(-c3ccc(C=O)cc3)[nH]c2c1.COc1ccc(N)c(N)c1.COc1ccc(N)c([N+](=O)[O-])c1.COc1ccc2nc(-c3ccc(-c4nc5ccc(OCCCN(C)C)cc5[nH]4)cc3)[nH]c2c1
InChIInChI=1S/C26H27N5O2.C19H21N3O2.C7H8N2O3.C7H10N2O.C2H6O/c1-31(2)13-4-14-33-20-10-12-22-24(16-20)30-26(28-22)18-7-5-17(6-8-18)25-27-21-11-9-19(32-3)15-23(21)29-25;1-22(2)10-3-11-24-16-8-9-17-18(12-16)21-19(20-17)15-6-4-14(13-23)5-7-15;1-12-5-2-3-6(8)7(4-5)9(10)11;1-10-5-2-3-6(8)7(9)4-5;1-2-3/h5-12,15-16H,4,13-14H2,1-3H3,(H,27,29)(H,28,30);4-9,12-13H,3,10-11H2,1-2H3,(H,20,21);2-4H,8H2,1H3;2-4H,8-9H2,1H3;3H,2H2,1H3
InChIKeyVZJLLVJTHVXNGW-UHFFFAOYSA-N
XLogP10.53
TPSA297.17 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001117.32
LogP ≤ 510.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;ethanol;4-methoxybenzene-1,2-diamine;3-[[2-[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;4-methoxy-2-nitroaniline with MolForge

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Related Compounds

4-butoxybenzene-1,2-diamine;5-butoxy-2-nitroaniline;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;N,N-dimethyl-3-[[2-[4-[6-(4,4,4-trifluorobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine;5-fluoro-2-nitroaniline;4,4,4-trifluorobutan-1-ol
CID 159113032
4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]benzoic acid;(6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;4-(trifluoromethoxy)benzene-1,2-diamine
CID 161034053
4-[[7-fluoro-2-(trifluoromethyl)-3H-benzimidazol-5-yl]oxy]benzaldehyde;2,2,2-trifluoro-N-[3-fluoro-5-(4-formylphenoxy)-2-nitrophenyl]acetamide
CID 161707165
3-(4-(5-Methoxy-1H-benzo[d]imidazol-2-yl)phenyl)-5-phenyl-1,2,4-oxadiazole
CID 118624730
3-[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 155811202
[5-(1-Ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate
CID 59449363
N-[1-[6-[3-(diethylamino)propoxy]-1H-benzimidazol-2-yl]pentyl]-N-[(4-phenylmethoxyphenyl)methyl]benzamide
CID 66977356
N-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]benzamide
CID 67686739
4-(6-((5-Methylisoxazol-3-yl)methoxy)-1H-benzo[d]imidazol-2-yl)-N-(4-morpholinophenyl)benzamide
CID 67686848
4-(6-((3-Methyl-1,2,4-oxadiazol-5-yl)methoxy)-1H-benzo[d]imidazol-2-yl)-N-(4-morpholinophenyl)benzamide
CID 67686962
methyl 4-[[5-[[6-[4-(3-methyliminopropanimidoyl)phenoxy]-1H-benzimidazol-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoate
CID 123266374
4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde
CID 138618068

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;ethanol;4-methoxybenzene-1,2-diamine;3-[[2-[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;4-methoxy-2-nitroaniline?
The IUPAC name of 4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;ethanol;4-methoxybenzene-1,2-diamine;3-[[2-[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;4-methoxy-2-nitroaniline (CID 161441837) is 4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;ethanol;4-methoxybenzene-1,2-diamine;3-[[2-[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;4-methoxy-2-nitroaniline.
What is the SMILES notation for 4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;ethanol;4-methoxybenzene-1,2-diamine;3-[[2-[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;4-methoxy-2-nitroaniline?
The canonical SMILES for 4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;ethanol;4-methoxybenzene-1,2-diamine;3-[[2-[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;4-methoxy-2-nitroaniline is CCO.CN(C)CCCOc1ccc2nc(-c3ccc(C=O)cc3)[nH]c2c1.COc1ccc(N)c(N)c1.COc1ccc(N)c([N+](=O)[O-])c1.COc1ccc2nc(-c3ccc(-c4nc5ccc(OCCCN(C)C)cc5[nH]4)cc3)[nH]c2c1.
What is the InChIKey of 4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;ethanol;4-methoxybenzene-1,2-diamine;3-[[2-[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;4-methoxy-2-nitroaniline?
The InChIKey is VZJLLVJTHVXNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2.C19H21N3O2.C7H8N2O3.C7H10N2O.C2H6O/c1-31(2)13-4-14-33-20-10-12-22-24(16-20)30-26(28-22)18-7-5-17(6-8-18)25-27-21-11-9-19(32-3)15-23(21)29-25;1-22(2)10-3-11-24-16-8-9-17-18(12-16)21-19(20-17)15-6-4-14(13-23)5-7-15;1-12-5-2-3-6(8)7(4-5)9(10)11;1-10-5-2-3-6(8)7(9)4-5;1-2-3/h5-12,15-16H,4,13-14H2,1-3H3,(H,27,29)(H,28,30);4-9,12-13H,3,10-11H2,1-2H3,(H,20,21);2-4H,8H2,1H3;2-4H,8-9H2,1H3;3H,2H2,1H3.
What are the key properties of 4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;ethanol;4-methoxybenzene-1,2-diamine;3-[[2-[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;4-methoxy-2-nitroaniline?
4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;ethanol;4-methoxybenzene-1,2-diamine;3-[[2-[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;4-methoxy-2-nitroaniline has a molecular weight of 1117.32 g/mol, XLogP of 10.53, 18 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;ethanol;4-methoxybenzene-1,2-diamine;3-[[2-[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;4-methoxy-2-nitroaniline is sourced from PubChem (CID 161441837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).