N-methyl-3-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]-N-[3-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propyl]propan-1-amine

C57H61N13O2 — CID 56671938

IUPACN-methyl-3-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]-N-[3-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propyl]propan-1-amine
SMILESCN(CCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1)CCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1
InChIInChI=1S/C57H61N13O2/c1-66(22-4-32-71-44-14-6-38(7-15-44)54-58-46-18-10-40(34-50(46)62-54)56-60-48-20-12-42(36-52(48)64-56)69-28-24-67(2)25-29-69)23-5-33-72-45-16-8-39(9-17-45)55-59-47-19-11-41(35-51(47)63-55)57-61-49-21-13-43(37-53(49)65-57)70-30-26-68(3)27-31-70/h6-21,34-37H,4-5,22-33H2,1-3H3,(H,58,62)(H,59,63)(H,60,64)(H,61,65)
InChIKeyRELXQSCKHUPWHN-UHFFFAOYSA-N
MW960.20 g/mol
LogP9.53
Rot. Bonds16

About N-methyl-3-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]-N-[3-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propyl]propan-1-amine

N-methyl-3-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]-N-[3-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propyl]propan-1-amine (PubChem CID 56671938) has the molecular formula C57H61N13O2 and a molecular weight of 960.20 g/mol. Its IUPAC name is N-methyl-3-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]-N-[3-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propyl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]-N-[3-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propyl]propan-1-amine
PubChem CID56671938
Molecular FormulaC57H61N13O2
Molecular Weight960.20 g/mol
Exact Mass959.51
IUPAC NameN-methyl-3-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]-N-[3-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propyl]propan-1-amine
SMILESCN(CCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1)CCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1
InChIInChI=1S/C57H61N13O2/c1-66(22-4-32-71-44-14-6-38(7-15-44)54-58-46-18-10-40(34-50(46)62-54)56-60-48-20-12-42(36-52(48)64-56)69-28-24-67(2)25-29-69)23-5-33-72-45-16-8-39(9-17-45)55-59-47-19-11-41(35-51(47)63-55)57-61-49-21-13-43(37-53(49)65-57)70-30-26-68(3)27-31-70/h6-21,34-37H,4-5,22-33H2,1-3H3,(H,58,62)(H,59,63)(H,60,64)(H,61,65)
InChIKeyRELXQSCKHUPWHN-UHFFFAOYSA-N
XLogP9.53
TPSA149.38 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.20
LogP ≤ 59.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-methyl-3-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]-N-[3-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]-N-[3-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propyl]propan-1-amine?
The IUPAC name of N-methyl-3-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]-N-[3-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propyl]propan-1-amine (CID 56671938) is N-methyl-3-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]-N-[3-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propyl]propan-1-amine.
What is the SMILES notation for N-methyl-3-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]-N-[3-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propyl]propan-1-amine?
The canonical SMILES for N-methyl-3-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]-N-[3-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propyl]propan-1-amine is CN(CCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1)CCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1.
What is the InChIKey of N-methyl-3-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]-N-[3-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propyl]propan-1-amine?
The InChIKey is RELXQSCKHUPWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H61N13O2/c1-66(22-4-32-71-44-14-6-38(7-15-44)54-58-46-18-10-40(34-50(46)62-54)56-60-48-20-12-42(36-52(48)64-56)69-28-24-67(2)25-29-69)23-5-33-72-45-16-8-39(9-17-45)55-59-47-19-11-41(35-51(47)63-55)57-61-49-21-13-43(37-53(49)65-57)70-30-26-68(3)27-31-70/h6-21,34-37H,4-5,22-33H2,1-3H3,(H,58,62)(H,59,63)(H,60,64)(H,61,65).
What are the key properties of N-methyl-3-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]-N-[3-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propyl]propan-1-amine?
N-methyl-3-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]-N-[3-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propyl]propan-1-amine has a molecular weight of 960.20 g/mol, XLogP of 9.53, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]-N-[3-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propyl]propan-1-amine is sourced from PubChem (CID 56671938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).