N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]butanediamide

C44H48N14O2 — CID 56675315

IUPACN,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]butanediamide
SMILESCN1CCN(c2ccc3nc(-c4ccc5nc(CNC(=O)CCC(=O)NCc6nc7ccc(-c8nc9ccc(N%10CCN(C)CC%10)cc9[nH]8)cc7[nH]6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C44H48N14O2/c1-55-13-17-57(18-14-55)29-5-9-33-37(23-29)53-43(51-33)27-3-7-31-35(21-27)49-39(47-31)25-45-41(59)11-12-42(60)46-26-40-48-32-8-4-28(22-36(32)50-40)44-52-34-10-6-30(24-38(34)54-44)58-19-15-56(2)16-20-58/h3-10,21-24H,11-20,25-26H2,1-2H3,(H,45,59)(H,46,60)(H,47,49)(H,48,50)(H,51,53)(H,52,54)
InChIKeyOHMADBOVUZEMOZ-UHFFFAOYSA-N
MW804.96 g/mol
LogP4.74
Rot. Bonds11

About N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]butanediamide

N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]butanediamide (PubChem CID 56675315) has the molecular formula C44H48N14O2 and a molecular weight of 804.96 g/mol. Its IUPAC name is N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]butanediamide.

Molecular Properties

Compound NameN,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]butanediamide
PubChem CID56675315
Molecular FormulaC44H48N14O2
Molecular Weight804.96 g/mol
Exact Mass804.41
IUPAC NameN,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]butanediamide
SMILESCN1CCN(c2ccc3nc(-c4ccc5nc(CNC(=O)CCC(=O)NCc6nc7ccc(-c8nc9ccc(N%10CCN(C)CC%10)cc9[nH]8)cc7[nH]6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C44H48N14O2/c1-55-13-17-57(18-14-55)29-5-9-33-37(23-29)53-43(51-33)27-3-7-31-35(21-27)49-39(47-31)25-45-41(59)11-12-42(60)46-26-40-48-32-8-4-28(22-36(32)50-40)44-52-34-10-6-30(24-38(34)54-44)58-19-15-56(2)16-20-58/h3-10,21-24H,11-20,25-26H2,1-2H3,(H,45,59)(H,46,60)(H,47,49)(H,48,50)(H,51,53)(H,52,54)
InChIKeyOHMADBOVUZEMOZ-UHFFFAOYSA-N
XLogP4.74
TPSA185.88 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.96
LogP ≤ 54.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]butanediamide?
The IUPAC name of N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]butanediamide (CID 56675315) is N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]butanediamide.
What is the SMILES notation for N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]butanediamide?
The canonical SMILES for N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]butanediamide is CN1CCN(c2ccc3nc(-c4ccc5nc(CNC(=O)CCC(=O)NCc6nc7ccc(-c8nc9ccc(N%10CCN(C)CC%10)cc9[nH]8)cc7[nH]6)[nH]c5c4)[nH]c3c2)CC1.
What is the InChIKey of N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]butanediamide?
The InChIKey is OHMADBOVUZEMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N14O2/c1-55-13-17-57(18-14-55)29-5-9-33-37(23-29)53-43(51-33)27-3-7-31-35(21-27)49-39(47-31)25-45-41(59)11-12-42(60)46-26-40-48-32-8-4-28(22-36(32)50-40)44-52-34-10-6-30(24-38(34)54-44)58-19-15-56(2)16-20-58/h3-10,21-24H,11-20,25-26H2,1-2H3,(H,45,59)(H,46,60)(H,47,49)(H,48,50)(H,51,53)(H,52,54).
What are the key properties of N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]butanediamide?
N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]butanediamide has a molecular weight of 804.96 g/mol, XLogP of 4.74, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]butanediamide is sourced from PubChem (CID 56675315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).