1-[1-[2-[[2-[4-[6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]ethyl]triazol-4-yl]-N,N-dimethylmethanamine

C34H38N12O2 — CID 138649250

IUPAC1-[1-[2-[[2-[4-[6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]ethyl]triazol-4-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cn(CCOc2ccc3nc(-c4ccc(-c5nc6ccc(OCCn7cc(CN(C)C)nn7)cc6[nH]5)cc4)[nH]c3c2)nn1
InChIInChI=1S/C34H38N12O2/c1-43(2)19-25-21-45(41-39-25)13-15-47-27-9-11-29-31(17-27)37-33(35-29)23-5-7-24(8-6-23)34-36-30-12-10-28(18-32(30)38-34)48-16-14-46-22-26(40-42-46)20-44(3)4/h5-12,17-18,21-22H,13-16,19-20H2,1-4H3,(H,35,37)(H,36,38)
InChIKeyNXBNTBZXJGHSET-UHFFFAOYSA-N
MW646.76 g/mol
LogP4.24
Rot. Bonds14

About 1-[1-[2-[[2-[4-[6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]ethyl]triazol-4-yl]-N,N-dimethylmethanamine

1-[1-[2-[[2-[4-[6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]ethyl]triazol-4-yl]-N,N-dimethylmethanamine (PubChem CID 138649250) has the molecular formula C34H38N12O2 and a molecular weight of 646.76 g/mol. Its IUPAC name is 1-[1-[2-[[2-[4-[6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]ethyl]triazol-4-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[1-[2-[[2-[4-[6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]ethyl]triazol-4-yl]-N,N-dimethylmethanamine
PubChem CID138649250
Molecular FormulaC34H38N12O2
Molecular Weight646.76 g/mol
Exact Mass646.32
IUPAC Name1-[1-[2-[[2-[4-[6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]ethyl]triazol-4-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cn(CCOc2ccc3nc(-c4ccc(-c5nc6ccc(OCCn7cc(CN(C)C)nn7)cc6[nH]5)cc4)[nH]c3c2)nn1
InChIInChI=1S/C34H38N12O2/c1-43(2)19-25-21-45(41-39-25)13-15-47-27-9-11-29-31(17-27)37-33(35-29)23-5-7-24(8-6-23)34-36-30-12-10-28(18-32(30)38-34)48-16-14-46-22-26(40-42-46)20-44(3)4/h5-12,17-18,21-22H,13-16,19-20H2,1-4H3,(H,35,37)(H,36,38)
InChIKeyNXBNTBZXJGHSET-UHFFFAOYSA-N
XLogP4.24
TPSA143.72 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.76
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

3-[[2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine
CID 138650020
1-[4-[[2-[4-[6-[[4-[(dimethylamino)methyl]phenyl]methoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxymethyl]phenyl]-N,N-dimethylmethanamine
CID 138649430
3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-[3-[4-[2-[5-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-2-[5-[3-(dimethylamino)propoxy]-3H-indol-2-yl]phenoxy]ethyl]triazol-1-yl]propoxy]phenyl]-3H-indol-5-yl]oxy]-N,N-dimethylpropan-1-amine
CID 158905207
4-(6-propoxy-1H-benzimidazol-2-yl)aniline
CID 82331892
2-[(2-phenyl-3H-benzimidazol-5-yl)oxy]ethanol
CID 84816371
4-[2-[4-[[4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]ethyl]morpholine
CID 162647708
N,N-dimethyl-2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]ethanamine
CID 155806119
4-[[2-[4-[6-(4-amino-4-iminobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanimidamide
CID 138648896
6-chloro-2-[4-[2-[4-(6-chloro-1H-benzimidazol-2-yl)phenoxy]ethoxy]phenyl]-1H-benzimidazole
CID 25255675
6-chloro-2-[5-[[4-[[4-[4-[[1-[[5-(6-chloro-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-1H-benzimidazole
CID 155558570
6-ethoxy-2-pyridin-4-yl-1H-benzimidazole
CID 12855474
2-(3-butoxyphenyl)-6-methoxy-1H-benzimidazole
CID 110538781

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[[2-[4-[6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]ethyl]triazol-4-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[1-[2-[[2-[4-[6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]ethyl]triazol-4-yl]-N,N-dimethylmethanamine (CID 138649250) is 1-[1-[2-[[2-[4-[6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]ethyl]triazol-4-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[1-[2-[[2-[4-[6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]ethyl]triazol-4-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[1-[2-[[2-[4-[6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]ethyl]triazol-4-yl]-N,N-dimethylmethanamine is CN(C)Cc1cn(CCOc2ccc3nc(-c4ccc(-c5nc6ccc(OCCn7cc(CN(C)C)nn7)cc6[nH]5)cc4)[nH]c3c2)nn1.
What is the InChIKey of 1-[1-[2-[[2-[4-[6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]ethyl]triazol-4-yl]-N,N-dimethylmethanamine?
The InChIKey is NXBNTBZXJGHSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N12O2/c1-43(2)19-25-21-45(41-39-25)13-15-47-27-9-11-29-31(17-27)37-33(35-29)23-5-7-24(8-6-23)34-36-30-12-10-28(18-32(30)38-34)48-16-14-46-22-26(40-42-46)20-44(3)4/h5-12,17-18,21-22H,13-16,19-20H2,1-4H3,(H,35,37)(H,36,38).
What are the key properties of 1-[1-[2-[[2-[4-[6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]ethyl]triazol-4-yl]-N,N-dimethylmethanamine?
1-[1-[2-[[2-[4-[6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]ethyl]triazol-4-yl]-N,N-dimethylmethanamine has a molecular weight of 646.76 g/mol, XLogP of 4.24, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[[2-[4-[6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]ethyl]triazol-4-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 138649250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).