2-[1-[2-[bis(2-ethylhexyl)amino]ethoxy]propan-2-yloxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate

C36H64N2O4 — CID 58516530

IUPAC2-[1-[2-[bis(2-ethylhexyl)amino]ethoxy]propan-2-yloxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)OCCOC(C)COCCN(CC(CC)CCCC)CC(CC)CCCC)c1
InChIInChI=1S/C36H64N2O4/c1-10-14-17-31(12-3)26-38(27-32(13-4)18-15-11-2)21-22-40-28-30(7)41-23-24-42-35(39)37-36(8,9)34-20-16-19-33(25-34)29(5)6/h16,19-20,25,30-32H,5,10-15,17-18,21-24,26-28H2,1-4,6-9H3,(H,37,39)
InChIKeyXZBUZWCOIAYVEI-UHFFFAOYSA-N
MW588.92 g/mol
LogP8.84
Rot. Bonds24

About 2-[1-[2-[bis(2-ethylhexyl)amino]ethoxy]propan-2-yloxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate

2-[1-[2-[bis(2-ethylhexyl)amino]ethoxy]propan-2-yloxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate (PubChem CID 58516530) has the molecular formula C36H64N2O4 and a molecular weight of 588.92 g/mol. Its IUPAC name is 2-[1-[2-[bis(2-ethylhexyl)amino]ethoxy]propan-2-yloxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Name2-[1-[2-[bis(2-ethylhexyl)amino]ethoxy]propan-2-yloxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
PubChem CID58516530
Molecular FormulaC36H64N2O4
Molecular Weight588.92 g/mol
Exact Mass588.49
IUPAC Name2-[1-[2-[bis(2-ethylhexyl)amino]ethoxy]propan-2-yloxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)OCCOC(C)COCCN(CC(CC)CCCC)CC(CC)CCCC)c1
InChIInChI=1S/C36H64N2O4/c1-10-14-17-31(12-3)26-38(27-32(13-4)18-15-11-2)21-22-40-28-30(7)41-23-24-42-35(39)37-36(8,9)34-20-16-19-33(25-34)29(5)6/h16,19-20,25,30-32H,5,10-15,17-18,21-24,26-28H2,1-4,6-9H3,(H,37,39)
InChIKeyXZBUZWCOIAYVEI-UHFFFAOYSA-N
XLogP8.84
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.92
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[bis(2-ethylhexyl)amino]ethoxy]propan-2-yloxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
The IUPAC name of 2-[1-[2-[bis(2-ethylhexyl)amino]ethoxy]propan-2-yloxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate (CID 58516530) is 2-[1-[2-[bis(2-ethylhexyl)amino]ethoxy]propan-2-yloxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate.
What is the SMILES notation for 2-[1-[2-[bis(2-ethylhexyl)amino]ethoxy]propan-2-yloxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
The canonical SMILES for 2-[1-[2-[bis(2-ethylhexyl)amino]ethoxy]propan-2-yloxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate is C=C(C)c1cccc(C(C)(C)NC(=O)OCCOC(C)COCCN(CC(CC)CCCC)CC(CC)CCCC)c1.
What is the InChIKey of 2-[1-[2-[bis(2-ethylhexyl)amino]ethoxy]propan-2-yloxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
The InChIKey is XZBUZWCOIAYVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64N2O4/c1-10-14-17-31(12-3)26-38(27-32(13-4)18-15-11-2)21-22-40-28-30(7)41-23-24-42-35(39)37-36(8,9)34-20-16-19-33(25-34)29(5)6/h16,19-20,25,30-32H,5,10-15,17-18,21-24,26-28H2,1-4,6-9H3,(H,37,39).
What are the key properties of 2-[1-[2-[bis(2-ethylhexyl)amino]ethoxy]propan-2-yloxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
2-[1-[2-[bis(2-ethylhexyl)amino]ethoxy]propan-2-yloxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate has a molecular weight of 588.92 g/mol, XLogP of 8.84, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[bis(2-ethylhexyl)amino]ethoxy]propan-2-yloxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 58516530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).