ethyl 2-[3-[3-(dimethylamino)propyl]-2,5-dioxo-1-propylimidazolidin-4-yl]-3,3,3-trifluoropropanoate

C16H26F3N3O4 — CID 11338010

IUPACethyl 2-[3-[3-(dimethylamino)propyl]-2,5-dioxo-1-propylimidazolidin-4-yl]-3,3,3-trifluoropropanoate
SMILESCCCN1C(=O)C(C(C(=O)OCC)C(F)(F)F)N(CCCN(C)C)C1=O
InChIInChI=1S/C16H26F3N3O4/c1-5-8-22-13(23)12(11(16(17,18)19)14(24)26-6-2)21(15(22)25)10-7-9-20(3)4/h11-12H,5-10H2,1-4H3
InChIKeyWVNILLPRTRXKDE-UHFFFAOYSA-N
MW381.40 g/mol
LogP1.72
Rot. Bonds9

About ethyl 2-[3-[3-(dimethylamino)propyl]-2,5-dioxo-1-propylimidazolidin-4-yl]-3,3,3-trifluoropropanoate

ethyl 2-[3-[3-(dimethylamino)propyl]-2,5-dioxo-1-propylimidazolidin-4-yl]-3,3,3-trifluoropropanoate (PubChem CID 11338010) has the molecular formula C16H26F3N3O4 and a molecular weight of 381.40 g/mol. Its IUPAC name is ethyl 2-[3-[3-(dimethylamino)propyl]-2,5-dioxo-1-propylimidazolidin-4-yl]-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-[3-[3-(dimethylamino)propyl]-2,5-dioxo-1-propylimidazolidin-4-yl]-3,3,3-trifluoropropanoate
PubChem CID11338010
Molecular FormulaC16H26F3N3O4
Molecular Weight381.40 g/mol
Exact Mass381.19
IUPAC Nameethyl 2-[3-[3-(dimethylamino)propyl]-2,5-dioxo-1-propylimidazolidin-4-yl]-3,3,3-trifluoropropanoate
SMILESCCCN1C(=O)C(C(C(=O)OCC)C(F)(F)F)N(CCCN(C)C)C1=O
InChIInChI=1S/C16H26F3N3O4/c1-5-8-22-13(23)12(11(16(17,18)19)14(24)26-6-2)21(15(22)25)10-7-9-20(3)4/h11-12H,5-10H2,1-4H3
InChIKeyWVNILLPRTRXKDE-UHFFFAOYSA-N
XLogP1.72
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[3-(dimethylamino)propyl]-2,5-dioxo-1-propylimidazolidin-4-yl]-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-[3-[3-(dimethylamino)propyl]-2,5-dioxo-1-propylimidazolidin-4-yl]-3,3,3-trifluoropropanoate (CID 11338010) is ethyl 2-[3-[3-(dimethylamino)propyl]-2,5-dioxo-1-propylimidazolidin-4-yl]-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-[3-[3-(dimethylamino)propyl]-2,5-dioxo-1-propylimidazolidin-4-yl]-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-[3-[3-(dimethylamino)propyl]-2,5-dioxo-1-propylimidazolidin-4-yl]-3,3,3-trifluoropropanoate is CCCN1C(=O)C(C(C(=O)OCC)C(F)(F)F)N(CCCN(C)C)C1=O.
What is the InChIKey of ethyl 2-[3-[3-(dimethylamino)propyl]-2,5-dioxo-1-propylimidazolidin-4-yl]-3,3,3-trifluoropropanoate?
The InChIKey is WVNILLPRTRXKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3N3O4/c1-5-8-22-13(23)12(11(16(17,18)19)14(24)26-6-2)21(15(22)25)10-7-9-20(3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of ethyl 2-[3-[3-(dimethylamino)propyl]-2,5-dioxo-1-propylimidazolidin-4-yl]-3,3,3-trifluoropropanoate?
ethyl 2-[3-[3-(dimethylamino)propyl]-2,5-dioxo-1-propylimidazolidin-4-yl]-3,3,3-trifluoropropanoate has a molecular weight of 381.40 g/mol, XLogP of 1.72, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[3-(dimethylamino)propyl]-2,5-dioxo-1-propylimidazolidin-4-yl]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 11338010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).