1-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide

C16H30F3N5O — CID 109473053

IUPAC1-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCN/C(=N\CCCN1CCCC1C(=O)N(C)C)NCCC(F)(F)F
InChIInChI=1S/C16H30F3N5O/c1-4-20-15(22-10-8-16(17,18)19)21-9-6-12-24-11-5-7-13(24)14(25)23(2)3/h13H,4-12H2,1-3H3,(H2,20,21,22)
InChIKeyIURFRFXWBXDVRU-UHFFFAOYSA-N
MW365.44 g/mol
LogP1.44
Rot. Bonds8

About 1-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide

1-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 109473053) has the molecular formula C16H30F3N5O and a molecular weight of 365.44 g/mol. Its IUPAC name is 1-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID109473053
Molecular FormulaC16H30F3N5O
Molecular Weight365.44 g/mol
Exact Mass365.24
IUPAC Name1-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCN/C(=N\CCCN1CCCC1C(=O)N(C)C)NCCC(F)(F)F
InChIInChI=1S/C16H30F3N5O/c1-4-20-15(22-10-8-16(17,18)19)21-9-6-12-24-11-5-7-13(24)14(25)23(2)3/h13H,4-12H2,1-3H3,(H2,20,21,22)
InChIKeyIURFRFXWBXDVRU-UHFFFAOYSA-N
XLogP1.44
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 109473053) is 1-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide is CCN/C(=N\CCCN1CCCC1C(=O)N(C)C)NCCC(F)(F)F.
What is the InChIKey of 1-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is IURFRFXWBXDVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N5O/c1-4-20-15(22-10-8-16(17,18)19)21-9-6-12-24-11-5-7-13(24)14(25)23(2)3/h13H,4-12H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
1-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 365.44 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 109473053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).