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

C34H44N2O4 — CID 59574938

IUPAC2-[1-[2-(dibenzylamino)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(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C34H44N2O4/c1-27(2)31-17-12-18-32(23-31)34(4,5)35-33(37)40-22-21-39-28(3)26-38-20-19-36(24-29-13-8-6-9-14-29)25-30-15-10-7-11-16-30/h6-18,23,28H,1,19-22,24-26H2,2-5H3,(H,35,37)
InChIKeyLGSMZEOGYNPYNK-UHFFFAOYSA-N
MW544.74 g/mol
LogP6.81
Rot. Bonds16

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

2-[1-[2-(dibenzylamino)ethoxy]propan-2-yloxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate (PubChem CID 59574938) has the molecular formula C34H44N2O4 and a molecular weight of 544.74 g/mol. Its IUPAC name is 2-[1-[2-(dibenzylamino)ethoxy]propan-2-yloxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Name2-[1-[2-(dibenzylamino)ethoxy]propan-2-yloxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
PubChem CID59574938
Molecular FormulaC34H44N2O4
Molecular Weight544.74 g/mol
Exact Mass544.33
IUPAC Name2-[1-[2-(dibenzylamino)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(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C34H44N2O4/c1-27(2)31-17-12-18-32(23-31)34(4,5)35-33(37)40-22-21-39-28(3)26-38-20-19-36(24-29-13-8-6-9-14-29)25-30-15-10-7-11-16-30/h6-18,23,28H,1,19-22,24-26H2,2-5H3,(H,35,37)
InChIKeyLGSMZEOGYNPYNK-UHFFFAOYSA-N
XLogP6.81
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 56.81
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-(dibenzylamino)ethoxy]propan-2-yloxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
The IUPAC name of 2-[1-[2-(dibenzylamino)ethoxy]propan-2-yloxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate (CID 59574938) is 2-[1-[2-(dibenzylamino)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-(dibenzylamino)ethoxy]propan-2-yloxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
The canonical SMILES for 2-[1-[2-(dibenzylamino)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(Cc2ccccc2)Cc2ccccc2)c1.
What is the InChIKey of 2-[1-[2-(dibenzylamino)ethoxy]propan-2-yloxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
The InChIKey is LGSMZEOGYNPYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O4/c1-27(2)31-17-12-18-32(23-31)34(4,5)35-33(37)40-22-21-39-28(3)26-38-20-19-36(24-29-13-8-6-9-14-29)25-30-15-10-7-11-16-30/h6-18,23,28H,1,19-22,24-26H2,2-5H3,(H,35,37).
What are the key properties of 2-[1-[2-(dibenzylamino)ethoxy]propan-2-yloxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
2-[1-[2-(dibenzylamino)ethoxy]propan-2-yloxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate has a molecular weight of 544.74 g/mol, XLogP of 6.81, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(dibenzylamino)ethoxy]propan-2-yloxy]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 59574938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).