ethyl 7-bromo-1-methylbenzimidazole-2-carboxylate;ethyl 1-methyl-7-(4-methylpiperazin-1-yl)benzimidazole-2-carboxylate;1-methylpiperazine

C32H45BrN8O4 — CID 160804795

IUPACethyl 7-bromo-1-methylbenzimidazole-2-carboxylate;ethyl 1-methyl-7-(4-methylpiperazin-1-yl)benzimidazole-2-carboxylate;1-methylpiperazine
SMILESCCOC(=O)c1nc2cccc(Br)c2n1C.CCOC(=O)c1nc2cccc(N3CCN(C)CC3)c2n1C.CN1CCNCC1
InChIInChI=1S/C16H22N4O2.C11H11BrN2O2.C5H12N2/c1-4-22-16(21)15-17-12-6-5-7-13(14(12)19(15)3)20-10-8-18(2)9-11-20;1-3-16-11(15)10-13-8-6-4-5-7(12)9(8)14(10)2;1-7-4-2-6-3-5-7/h5-7H,4,8-11H2,1-3H3;4-6H,3H2,1-2H3;6H,2-5H2,1H3
InChIKeySDNVCZKMDHUENU-UHFFFAOYSA-N
MW685.67 g/mol
LogP3.54
Rot. Bonds5

About ethyl 7-bromo-1-methylbenzimidazole-2-carboxylate;ethyl 1-methyl-7-(4-methylpiperazin-1-yl)benzimidazole-2-carboxylate;1-methylpiperazine

ethyl 7-bromo-1-methylbenzimidazole-2-carboxylate;ethyl 1-methyl-7-(4-methylpiperazin-1-yl)benzimidazole-2-carboxylate;1-methylpiperazine (PubChem CID 160804795) has the molecular formula C32H45BrN8O4 and a molecular weight of 685.67 g/mol. Its IUPAC name is ethyl 7-bromo-1-methylbenzimidazole-2-carboxylate;ethyl 1-methyl-7-(4-methylpiperazin-1-yl)benzimidazole-2-carboxylate;1-methylpiperazine.

Molecular Properties

Compound Nameethyl 7-bromo-1-methylbenzimidazole-2-carboxylate;ethyl 1-methyl-7-(4-methylpiperazin-1-yl)benzimidazole-2-carboxylate;1-methylpiperazine
PubChem CID160804795
Molecular FormulaC32H45BrN8O4
Molecular Weight685.67 g/mol
Exact Mass684.27
IUPAC Nameethyl 7-bromo-1-methylbenzimidazole-2-carboxylate;ethyl 1-methyl-7-(4-methylpiperazin-1-yl)benzimidazole-2-carboxylate;1-methylpiperazine
SMILESCCOC(=O)c1nc2cccc(Br)c2n1C.CCOC(=O)c1nc2cccc(N3CCN(C)CC3)c2n1C.CN1CCNCC1
InChIInChI=1S/C16H22N4O2.C11H11BrN2O2.C5H12N2/c1-4-22-16(21)15-17-12-6-5-7-13(14(12)19(15)3)20-10-8-18(2)9-11-20;1-3-16-11(15)10-13-8-6-4-5-7(12)9(8)14(10)2;1-7-4-2-6-3-5-7/h5-7H,4,8-11H2,1-3H3;4-6H,3H2,1-2H3;6H,2-5H2,1H3
InChIKeySDNVCZKMDHUENU-UHFFFAOYSA-N
XLogP3.54
TPSA109.99 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.67
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Launch Full Analysis

Related Compounds

1-[1-methyl-7-(4-methylpiperazin-1-yl)benzimidazol-2-yl]hexan-1-one
CID 145424412
ethyl 7-amino-1-methylbenzimidazole-2-carboxylate
CID 131268180
ethyl 5-bromo-3-fluoroimidazo[1,2-a]pyridine-2-carboxylate;ethyl 3-fluoro-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine-2-carboxylate;1-methylpiperazine
CID 159306657
[1-ethyl-7-(4-methylpiperazin-1-yl)benzimidazol-2-yl]methyl acetate
CID 69229150
8-bromo-1,3-dimethylquinoxalin-2-one
CID 75486181
ethyl 4-piperazin-1-ylquinoline-3-carboxylate
CID 13295826
1-ethyl-7-piperazin-1-ylbenzotriazole
CID 84726447
ethyl 4,5-dibromo-1-methylimidazole-2-carboxylate
CID 130115155
ethyl 2-[(2-piperazin-1-ylphenyl)carbamoylamino]acetate
CID 59648075
ethyl 7-bromo-3-methylimidazo[4,5-b]pyridine-2-carboxylate
CID 131624320
ethyl 7-bromo-1-butylindole-2-carboxylate
CID 171662940
3-(7-bromo-2-methylbenzimidazol-1-yl)propanoic acid
CID 84812557

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-1-methylbenzimidazole-2-carboxylate;ethyl 1-methyl-7-(4-methylpiperazin-1-yl)benzimidazole-2-carboxylate;1-methylpiperazine?
The IUPAC name of ethyl 7-bromo-1-methylbenzimidazole-2-carboxylate;ethyl 1-methyl-7-(4-methylpiperazin-1-yl)benzimidazole-2-carboxylate;1-methylpiperazine (CID 160804795) is ethyl 7-bromo-1-methylbenzimidazole-2-carboxylate;ethyl 1-methyl-7-(4-methylpiperazin-1-yl)benzimidazole-2-carboxylate;1-methylpiperazine.
What is the SMILES notation for ethyl 7-bromo-1-methylbenzimidazole-2-carboxylate;ethyl 1-methyl-7-(4-methylpiperazin-1-yl)benzimidazole-2-carboxylate;1-methylpiperazine?
The canonical SMILES for ethyl 7-bromo-1-methylbenzimidazole-2-carboxylate;ethyl 1-methyl-7-(4-methylpiperazin-1-yl)benzimidazole-2-carboxylate;1-methylpiperazine is CCOC(=O)c1nc2cccc(Br)c2n1C.CCOC(=O)c1nc2cccc(N3CCN(C)CC3)c2n1C.CN1CCNCC1.
What is the InChIKey of ethyl 7-bromo-1-methylbenzimidazole-2-carboxylate;ethyl 1-methyl-7-(4-methylpiperazin-1-yl)benzimidazole-2-carboxylate;1-methylpiperazine?
The InChIKey is SDNVCZKMDHUENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2.C11H11BrN2O2.C5H12N2/c1-4-22-16(21)15-17-12-6-5-7-13(14(12)19(15)3)20-10-8-18(2)9-11-20;1-3-16-11(15)10-13-8-6-4-5-7(12)9(8)14(10)2;1-7-4-2-6-3-5-7/h5-7H,4,8-11H2,1-3H3;4-6H,3H2,1-2H3;6H,2-5H2,1H3.
What are the key properties of ethyl 7-bromo-1-methylbenzimidazole-2-carboxylate;ethyl 1-methyl-7-(4-methylpiperazin-1-yl)benzimidazole-2-carboxylate;1-methylpiperazine?
ethyl 7-bromo-1-methylbenzimidazole-2-carboxylate;ethyl 1-methyl-7-(4-methylpiperazin-1-yl)benzimidazole-2-carboxylate;1-methylpiperazine has a molecular weight of 685.67 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-1-methylbenzimidazole-2-carboxylate;ethyl 1-methyl-7-(4-methylpiperazin-1-yl)benzimidazole-2-carboxylate;1-methylpiperazine is sourced from PubChem (CID 160804795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).