2-(4,4-diethoxybutylcarbamoylamino)ethyl 2-methylprop-2-enoate

C15H28N2O5 — CID 14549806

IUPAC2-(4,4-diethoxybutylcarbamoylamino)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)NCCCC(OCC)OCC
InChIInChI=1S/C15H28N2O5/c1-5-20-13(21-6-2)8-7-9-16-15(19)17-10-11-22-14(18)12(3)4/h13H,3,5-11H2,1-2,4H3,(H2,16,17,19)
InChIKeyKEJRUHHOGRWGBR-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.58
Rot. Bonds12

About 2-(4,4-diethoxybutylcarbamoylamino)ethyl 2-methylprop-2-enoate

2-(4,4-diethoxybutylcarbamoylamino)ethyl 2-methylprop-2-enoate (PubChem CID 14549806) has the molecular formula C15H28N2O5 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-(4,4-diethoxybutylcarbamoylamino)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(4,4-diethoxybutylcarbamoylamino)ethyl 2-methylprop-2-enoate
PubChem CID14549806
Molecular FormulaC15H28N2O5
Molecular Weight316.40 g/mol
Exact Mass316.20
IUPAC Name2-(4,4-diethoxybutylcarbamoylamino)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)NCCCC(OCC)OCC
InChIInChI=1S/C15H28N2O5/c1-5-20-13(21-6-2)8-7-9-16-15(19)17-10-11-22-14(18)12(3)4/h13H,3,5-11H2,1-2,4H3,(H2,16,17,19)
InChIKeyKEJRUHHOGRWGBR-UHFFFAOYSA-N
XLogP1.58
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-diethoxybutylcarbamoylamino)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(4,4-diethoxybutylcarbamoylamino)ethyl 2-methylprop-2-enoate (CID 14549806) is 2-(4,4-diethoxybutylcarbamoylamino)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(4,4-diethoxybutylcarbamoylamino)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(4,4-diethoxybutylcarbamoylamino)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)NCCCC(OCC)OCC.
What is the InChIKey of 2-(4,4-diethoxybutylcarbamoylamino)ethyl 2-methylprop-2-enoate?
The InChIKey is KEJRUHHOGRWGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O5/c1-5-20-13(21-6-2)8-7-9-16-15(19)17-10-11-22-14(18)12(3)4/h13H,3,5-11H2,1-2,4H3,(H2,16,17,19).
What are the key properties of 2-(4,4-diethoxybutylcarbamoylamino)ethyl 2-methylprop-2-enoate?
2-(4,4-diethoxybutylcarbamoylamino)ethyl 2-methylprop-2-enoate has a molecular weight of 316.40 g/mol, XLogP of 1.58, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-diethoxybutylcarbamoylamino)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 14549806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).