2-[[(2-ethylhexylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide

C16H33FN4O — CID 110035893

IUPAC2-[[(2-ethylhexylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCCCC(CC)CN/C(=N/CC(=O)N(C)C)NCCCF
InChIInChI=1S/C16H33FN4O/c1-5-7-9-14(6-2)12-19-16(18-11-8-10-17)20-13-15(22)21(3)4/h14H,5-13H2,1-4H3,(H2,18,19,20)
InChIKeyWZYFZCFBZUBONN-UHFFFAOYSA-N
MW316.47 g/mol
LogP2.19
Rot. Bonds11

About 2-[[(2-ethylhexylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[(2-ethylhexylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110035893) has the molecular formula C16H33FN4O and a molecular weight of 316.47 g/mol. Its IUPAC name is 2-[[(2-ethylhexylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(2-ethylhexylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110035893
Molecular FormulaC16H33FN4O
Molecular Weight316.47 g/mol
Exact Mass316.26
IUPAC Name2-[[(2-ethylhexylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCCCC(CC)CN/C(=N/CC(=O)N(C)C)NCCCF
InChIInChI=1S/C16H33FN4O/c1-5-7-9-14(6-2)12-19-16(18-11-8-10-17)20-13-15(22)21(3)4/h14H,5-13H2,1-4H3,(H2,18,19,20)
InChIKeyWZYFZCFBZUBONN-UHFFFAOYSA-N
XLogP2.19
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-[[(2-ethylhexylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(2-ethylhexylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110035893) is 2-[[(2-ethylhexylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(2-ethylhexylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(2-ethylhexylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide is CCCCC(CC)CN/C(=N/CC(=O)N(C)C)NCCCF.
What is the InChIKey of 2-[[(2-ethylhexylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is WZYFZCFBZUBONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33FN4O/c1-5-7-9-14(6-2)12-19-16(18-11-8-10-17)20-13-15(22)21(3)4/h14H,5-13H2,1-4H3,(H2,18,19,20).
What are the key properties of 2-[[(2-ethylhexylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[(2-ethylhexylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 316.47 g/mol, XLogP of 2.19, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-ethylhexylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110035893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).