1-O-[3-(2-aminoethylamino)propyl] 6-O-[3-[(2-fluorophenyl)methylamino]propyl] 5-tert-butyl-2-(2,2-dimethylpropyl)-2,3,3,4,4,5-hexamethylhexanedioate

C36H64FN3O4 — CID 171508504

IUPAC1-O-[3-(2-aminoethylamino)propyl] 6-O-[3-[(2-fluorophenyl)methylamino]propyl] 5-tert-butyl-2-(2,2-dimethylpropyl)-2,3,3,4,4,5-hexamethylhexanedioate
SMILESCC(C)(C)CC(C)(C(=O)OCCCNCCN)C(C)(C)C(C)(C)C(C)(C(=O)OCCCNCc1ccccc1F)C(C)(C)C
InChIInChI=1S/C36H64FN3O4/c1-31(2,3)26-35(11,29(41)43-23-15-20-39-22-19-38)33(7,8)34(9,10)36(12,32(4,5)6)30(42)44-24-16-21-40-25-27-17-13-14-18-28(27)37/h13-14,17-18,39-40H,15-16,19-26,38H2,1-12H3
InChIKeyXHNQHXCOLAPRKY-UHFFFAOYSA-N
MW621.92 g/mol
LogP6.88
Rot. Bonds18

About 1-O-[3-(2-aminoethylamino)propyl] 6-O-[3-[(2-fluorophenyl)methylamino]propyl] 5-tert-butyl-2-(2,2-dimethylpropyl)-2,3,3,4,4,5-hexamethylhexanedioate

1-O-[3-(2-aminoethylamino)propyl] 6-O-[3-[(2-fluorophenyl)methylamino]propyl] 5-tert-butyl-2-(2,2-dimethylpropyl)-2,3,3,4,4,5-hexamethylhexanedioate (PubChem CID 171508504) has the molecular formula C36H64FN3O4 and a molecular weight of 621.92 g/mol. Its IUPAC name is 1-O-[3-(2-aminoethylamino)propyl] 6-O-[3-[(2-fluorophenyl)methylamino]propyl] 5-tert-butyl-2-(2,2-dimethylpropyl)-2,3,3,4,4,5-hexamethylhexanedioate.

Molecular Properties

Compound Name1-O-[3-(2-aminoethylamino)propyl] 6-O-[3-[(2-fluorophenyl)methylamino]propyl] 5-tert-butyl-2-(2,2-dimethylpropyl)-2,3,3,4,4,5-hexamethylhexanedioate
PubChem CID171508504
Molecular FormulaC36H64FN3O4
Molecular Weight621.92 g/mol
Exact Mass621.49
IUPAC Name1-O-[3-(2-aminoethylamino)propyl] 6-O-[3-[(2-fluorophenyl)methylamino]propyl] 5-tert-butyl-2-(2,2-dimethylpropyl)-2,3,3,4,4,5-hexamethylhexanedioate
SMILESCC(C)(C)CC(C)(C(=O)OCCCNCCN)C(C)(C)C(C)(C)C(C)(C(=O)OCCCNCc1ccccc1F)C(C)(C)C
InChIInChI=1S/C36H64FN3O4/c1-31(2,3)26-35(11,29(41)43-23-15-20-39-22-19-38)33(7,8)34(9,10)36(12,32(4,5)6)30(42)44-24-16-21-40-25-27-17-13-14-18-28(27)37/h13-14,17-18,39-40H,15-16,19-26,38H2,1-12H3
InChIKeyXHNQHXCOLAPRKY-UHFFFAOYSA-N
XLogP6.88
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.92
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-O-[3-(2-aminoethylamino)propyl] 6-O-[3-[(2-fluorophenyl)methylamino]propyl] 5-tert-butyl-2-(2,2-dimethylpropyl)-2,3,3,4,4,5-hexamethylhexanedioate with MolForge

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Related Compounds

N'-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 113410575
N'-[(2-fluorophenyl)methyl]hexane-1,6-diamine
CID 83960643
ethyl 3-[(2-fluorophenyl)methylamino]propanoate;hydrochloride
CID 126479427
3-[(2-fluorophenyl)methylamino]-N-(3-methoxypropyl)propanamide
CID 109015344
N-[(2-fluorophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 28681841
3-[(2-fluorophenyl)methylamino]propanamide
CID 43090001
2-[(2,4-difluorophenyl)methylamino]ethyl 2,2-dimethylpropanoate
CID 82532966
3-(2-chloroethoxy)-N-[(2-fluorophenyl)methyl]propan-1-amine
CID 106306177
ethyl 4-[(2,3-difluorophenyl)methylamino]butanoate
CID 60720227
N-[(2-fluorophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 61168585
4-[(2-fluorophenyl)methylamino]-2-methylbutanoic acid
CID 115220769
3-[(2-methylphenyl)methylamino]propyl acetate
CID 82533271

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-(2-aminoethylamino)propyl] 6-O-[3-[(2-fluorophenyl)methylamino]propyl] 5-tert-butyl-2-(2,2-dimethylpropyl)-2,3,3,4,4,5-hexamethylhexanedioate?
The IUPAC name of 1-O-[3-(2-aminoethylamino)propyl] 6-O-[3-[(2-fluorophenyl)methylamino]propyl] 5-tert-butyl-2-(2,2-dimethylpropyl)-2,3,3,4,4,5-hexamethylhexanedioate (CID 171508504) is 1-O-[3-(2-aminoethylamino)propyl] 6-O-[3-[(2-fluorophenyl)methylamino]propyl] 5-tert-butyl-2-(2,2-dimethylpropyl)-2,3,3,4,4,5-hexamethylhexanedioate.
What is the SMILES notation for 1-O-[3-(2-aminoethylamino)propyl] 6-O-[3-[(2-fluorophenyl)methylamino]propyl] 5-tert-butyl-2-(2,2-dimethylpropyl)-2,3,3,4,4,5-hexamethylhexanedioate?
The canonical SMILES for 1-O-[3-(2-aminoethylamino)propyl] 6-O-[3-[(2-fluorophenyl)methylamino]propyl] 5-tert-butyl-2-(2,2-dimethylpropyl)-2,3,3,4,4,5-hexamethylhexanedioate is CC(C)(C)CC(C)(C(=O)OCCCNCCN)C(C)(C)C(C)(C)C(C)(C(=O)OCCCNCc1ccccc1F)C(C)(C)C.
What is the InChIKey of 1-O-[3-(2-aminoethylamino)propyl] 6-O-[3-[(2-fluorophenyl)methylamino]propyl] 5-tert-butyl-2-(2,2-dimethylpropyl)-2,3,3,4,4,5-hexamethylhexanedioate?
The InChIKey is XHNQHXCOLAPRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64FN3O4/c1-31(2,3)26-35(11,29(41)43-23-15-20-39-22-19-38)33(7,8)34(9,10)36(12,32(4,5)6)30(42)44-24-16-21-40-25-27-17-13-14-18-28(27)37/h13-14,17-18,39-40H,15-16,19-26,38H2,1-12H3.
What are the key properties of 1-O-[3-(2-aminoethylamino)propyl] 6-O-[3-[(2-fluorophenyl)methylamino]propyl] 5-tert-butyl-2-(2,2-dimethylpropyl)-2,3,3,4,4,5-hexamethylhexanedioate?
1-O-[3-(2-aminoethylamino)propyl] 6-O-[3-[(2-fluorophenyl)methylamino]propyl] 5-tert-butyl-2-(2,2-dimethylpropyl)-2,3,3,4,4,5-hexamethylhexanedioate has a molecular weight of 621.92 g/mol, XLogP of 6.88, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-(2-aminoethylamino)propyl] 6-O-[3-[(2-fluorophenyl)methylamino]propyl] 5-tert-butyl-2-(2,2-dimethylpropyl)-2,3,3,4,4,5-hexamethylhexanedioate is sourced from PubChem (CID 171508504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).