N-[2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-2,2,2-trifluoroacetamide

C13H25F3N4O2 — CID 87451577

IUPACN-[2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-2,2,2-trifluoroacetamide
SMILESCC(C)N(CCNC(=O)NCCNC(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C13H25F3N4O2/c1-9(2)20(10(3)4)8-7-19-12(22)18-6-5-17-11(21)13(14,15)16/h9-10H,5-8H2,1-4H3,(H,17,21)(H2,18,19,22)
InChIKeyMMFKTSKJJUNMLV-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.08
Rot. Bonds8

About N-[2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-2,2,2-trifluoroacetamide

N-[2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 87451577) has the molecular formula C13H25F3N4O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is N-[2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-2,2,2-trifluoroacetamide
PubChem CID87451577
Molecular FormulaC13H25F3N4O2
Molecular Weight326.36 g/mol
Exact Mass326.19
IUPAC NameN-[2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-2,2,2-trifluoroacetamide
SMILESCC(C)N(CCNC(=O)NCCNC(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C13H25F3N4O2/c1-9(2)20(10(3)4)8-7-19-12(22)18-6-5-17-11(21)13(14,15)16/h9-10H,5-8H2,1-4H3,(H,17,21)(H2,18,19,22)
InChIKeyMMFKTSKJJUNMLV-UHFFFAOYSA-N
XLogP1.08
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 N-[2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-2,2,2-trifluoroacetamide (CID 87451577) is N-[2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-2,2,2-trifluoroacetamide is CC(C)N(CCNC(=O)NCCNC(=O)C(F)(F)F)C(C)C.
What is the InChIKey of N-[2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is MMFKTSKJJUNMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N4O2/c1-9(2)20(10(3)4)8-7-19-12(22)18-6-5-17-11(21)13(14,15)16/h9-10H,5-8H2,1-4H3,(H,17,21)(H2,18,19,22).
What are the key properties of N-[2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-2,2,2-trifluoroacetamide?
N-[2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 326.36 g/mol, XLogP of 1.08, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87451577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).