2-[3-(diethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C12H22F3N3O3 — CID 79263436

IUPAC2-[3-(diethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCN(CC)CCCNC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H22F3N3O3/c1-3-17(4-2)7-5-6-16-11(21)18(8-10(19)20)9-12(13,14)15/h3-9H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyXTNZPIUZDBIUEC-UHFFFAOYSA-N
MW313.32 g/mol
LogP1.38
Rot. Bonds9

About 2-[3-(diethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[3-(diethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79263436) has the molecular formula C12H22F3N3O3 and a molecular weight of 313.32 g/mol. Its IUPAC name is 2-[3-(diethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-(diethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79263436
Molecular FormulaC12H22F3N3O3
Molecular Weight313.32 g/mol
Exact Mass313.16
IUPAC Name2-[3-(diethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCN(CC)CCCNC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H22F3N3O3/c1-3-17(4-2)7-5-6-16-11(21)18(8-10(19)20)9-12(13,14)15/h3-9H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyXTNZPIUZDBIUEC-UHFFFAOYSA-N
XLogP1.38
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 51.38
H-Bond Donors ≤ 52
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 2-[3-(diethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[3-(diethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79263436) is 2-[3-(diethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[3-(diethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[3-(diethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is CCN(CC)CCCNC(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[3-(diethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is XTNZPIUZDBIUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O3/c1-3-17(4-2)7-5-6-16-11(21)18(8-10(19)20)9-12(13,14)15/h3-9H2,1-2H3,(H,16,21)(H,19,20).
What are the key properties of 2-[3-(diethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[3-(diethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 313.32 g/mol, XLogP of 1.38, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79263436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).