N-(6-aminohexyl)-2-[2,6-ditert-butyl-4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]acetamide

C41H56N8O2 — CID 102476461

IUPACN-(6-aminohexyl)-2-[2,6-ditert-butyl-4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]acetamide
SMILESCN1CCN(c2ccc3nc(-c4ccc5nc(-c6cc(C(C)(C)C)c(OCC(=O)NCCCCCCN)c(C(C)(C)C)c6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C41H56N8O2/c1-40(2,3)30-22-28(23-31(41(4,5)6)37(30)51-26-36(50)43-17-11-9-8-10-16-42)39-45-32-14-12-27(24-34(32)46-39)38-44-33-15-13-29(25-35(33)47-38)49-20-18-48(7)19-21-49/h12-15,22-25H,8-11,16-21,26,42H2,1-7H3,(H,43,50)(H,44,47)(H,45,46)
InChIKeyMALUTUDHLSEIRD-UHFFFAOYSA-N
MW692.95 g/mol
LogP7.13
Rot. Bonds12

About N-(6-aminohexyl)-2-[2,6-ditert-butyl-4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]acetamide

N-(6-aminohexyl)-2-[2,6-ditert-butyl-4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]acetamide (PubChem CID 102476461) has the molecular formula C41H56N8O2 and a molecular weight of 692.95 g/mol. Its IUPAC name is N-(6-aminohexyl)-2-[2,6-ditert-butyl-4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(6-aminohexyl)-2-[2,6-ditert-butyl-4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]acetamide
PubChem CID102476461
Molecular FormulaC41H56N8O2
Molecular Weight692.95 g/mol
Exact Mass692.45
IUPAC NameN-(6-aminohexyl)-2-[2,6-ditert-butyl-4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]acetamide
SMILESCN1CCN(c2ccc3nc(-c4ccc5nc(-c6cc(C(C)(C)C)c(OCC(=O)NCCCCCCN)c(C(C)(C)C)c6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C41H56N8O2/c1-40(2,3)30-22-28(23-31(41(4,5)6)37(30)51-26-36(50)43-17-11-9-8-10-16-42)39-45-32-14-12-27(24-34(32)46-39)38-44-33-15-13-29(25-35(33)47-38)49-20-18-48(7)19-21-49/h12-15,22-25H,8-11,16-21,26,42H2,1-7H3,(H,43,50)(H,44,47)(H,45,46)
InChIKeyMALUTUDHLSEIRD-UHFFFAOYSA-N
XLogP7.13
TPSA128.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.95
LogP ≤ 57.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(6-aminohexyl)-2-[2,6-ditert-butyl-4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]acetamide 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-(6-aminohexyl)-2-[2,6-ditert-butyl-4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]acetamide?
The IUPAC name of N-(6-aminohexyl)-2-[2,6-ditert-butyl-4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]acetamide (CID 102476461) is N-(6-aminohexyl)-2-[2,6-ditert-butyl-4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]acetamide.
What is the SMILES notation for N-(6-aminohexyl)-2-[2,6-ditert-butyl-4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]acetamide?
The canonical SMILES for N-(6-aminohexyl)-2-[2,6-ditert-butyl-4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]acetamide is CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cc(C(C)(C)C)c(OCC(=O)NCCCCCCN)c(C(C)(C)C)c6)[nH]c5c4)[nH]c3c2)CC1.
What is the InChIKey of N-(6-aminohexyl)-2-[2,6-ditert-butyl-4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]acetamide?
The InChIKey is MALUTUDHLSEIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56N8O2/c1-40(2,3)30-22-28(23-31(41(4,5)6)37(30)51-26-36(50)43-17-11-9-8-10-16-42)39-45-32-14-12-27(24-34(32)46-39)38-44-33-15-13-29(25-35(33)47-38)49-20-18-48(7)19-21-49/h12-15,22-25H,8-11,16-21,26,42H2,1-7H3,(H,43,50)(H,44,47)(H,45,46).
What are the key properties of N-(6-aminohexyl)-2-[2,6-ditert-butyl-4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]acetamide?
N-(6-aminohexyl)-2-[2,6-ditert-butyl-4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]acetamide has a molecular weight of 692.95 g/mol, XLogP of 7.13, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-aminohexyl)-2-[2,6-ditert-butyl-4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]acetamide is sourced from PubChem (CID 102476461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).