4-[[6-[1-[bis(2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-1-[3-[methyl(2-phenylethyl)amino]propyl]benzimidazol-2-yl]amino]-N-methylbenzamide

C39H54N6O2 — CID 25217107

IUPAC4-[[6-[1-[bis(2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-1-[3-[methyl(2-phenylethyl)amino]propyl]benzimidazol-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2nc3ccc(C(C)(C)C(=O)N(CC(C)C)CC(C)C)cc3n2CCCN(C)CCc2ccccc2)cc1
InChIInChI=1S/C39H54N6O2/c1-28(2)26-44(27-29(3)4)37(47)39(5,6)32-17-20-34-35(25-32)45(23-12-22-43(8)24-21-30-13-10-9-11-14-30)38(42-34)41-33-18-15-31(16-19-33)36(46)40-7/h9-11,13-20,25,28-29H,12,21-24,26-27H2,1-8H3,(H,40,46)(H,41,42)
InChIKeyGJECUGFXFMZSEU-UHFFFAOYSA-N
MW638.90 g/mol
LogP7.12
Rot. Bonds16

About 4-[[6-[1-[bis(2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-1-[3-[methyl(2-phenylethyl)amino]propyl]benzimidazol-2-yl]amino]-N-methylbenzamide

4-[[6-[1-[bis(2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-1-[3-[methyl(2-phenylethyl)amino]propyl]benzimidazol-2-yl]amino]-N-methylbenzamide (PubChem CID 25217107) has the molecular formula C39H54N6O2 and a molecular weight of 638.90 g/mol. Its IUPAC name is 4-[[6-[1-[bis(2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-1-[3-[methyl(2-phenylethyl)amino]propyl]benzimidazol-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[6-[1-[bis(2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-1-[3-[methyl(2-phenylethyl)amino]propyl]benzimidazol-2-yl]amino]-N-methylbenzamide
PubChem CID25217107
Molecular FormulaC39H54N6O2
Molecular Weight638.90 g/mol
Exact Mass638.43
IUPAC Name4-[[6-[1-[bis(2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-1-[3-[methyl(2-phenylethyl)amino]propyl]benzimidazol-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2nc3ccc(C(C)(C)C(=O)N(CC(C)C)CC(C)C)cc3n2CCCN(C)CCc2ccccc2)cc1
InChIInChI=1S/C39H54N6O2/c1-28(2)26-44(27-29(3)4)37(47)39(5,6)32-17-20-34-35(25-32)45(23-12-22-43(8)24-21-30-13-10-9-11-14-30)38(42-34)41-33-18-15-31(16-19-33)36(46)40-7/h9-11,13-20,25,28-29H,12,21-24,26-27H2,1-8H3,(H,40,46)(H,41,42)
InChIKeyGJECUGFXFMZSEU-UHFFFAOYSA-N
XLogP7.12
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.90
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[1-[bis(2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-1-[3-[methyl(2-phenylethyl)amino]propyl]benzimidazol-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 4-[[6-[1-[bis(2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-1-[3-[methyl(2-phenylethyl)amino]propyl]benzimidazol-2-yl]amino]-N-methylbenzamide (CID 25217107) is 4-[[6-[1-[bis(2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-1-[3-[methyl(2-phenylethyl)amino]propyl]benzimidazol-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 4-[[6-[1-[bis(2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-1-[3-[methyl(2-phenylethyl)amino]propyl]benzimidazol-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 4-[[6-[1-[bis(2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-1-[3-[methyl(2-phenylethyl)amino]propyl]benzimidazol-2-yl]amino]-N-methylbenzamide is CNC(=O)c1ccc(Nc2nc3ccc(C(C)(C)C(=O)N(CC(C)C)CC(C)C)cc3n2CCCN(C)CCc2ccccc2)cc1.
What is the InChIKey of 4-[[6-[1-[bis(2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-1-[3-[methyl(2-phenylethyl)amino]propyl]benzimidazol-2-yl]amino]-N-methylbenzamide?
The InChIKey is GJECUGFXFMZSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N6O2/c1-28(2)26-44(27-29(3)4)37(47)39(5,6)32-17-20-34-35(25-32)45(23-12-22-43(8)24-21-30-13-10-9-11-14-30)38(42-34)41-33-18-15-31(16-19-33)36(46)40-7/h9-11,13-20,25,28-29H,12,21-24,26-27H2,1-8H3,(H,40,46)(H,41,42).
What are the key properties of 4-[[6-[1-[bis(2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-1-[3-[methyl(2-phenylethyl)amino]propyl]benzimidazol-2-yl]amino]-N-methylbenzamide?
4-[[6-[1-[bis(2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-1-[3-[methyl(2-phenylethyl)amino]propyl]benzimidazol-2-yl]amino]-N-methylbenzamide has a molecular weight of 638.90 g/mol, XLogP of 7.12, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[1-[bis(2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-1-[3-[methyl(2-phenylethyl)amino]propyl]benzimidazol-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 25217107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).