2-[[(2-bicyclo[2.2.1]heptanylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide

C15H27FN4O — CID 110034405

IUPAC2-[[(2-bicyclo[2.2.1]heptanylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCCCF)NC1CC2CCC1C2
InChIInChI=1S/C15H27FN4O/c1-20(2)14(21)10-18-15(17-7-3-6-16)19-13-9-11-4-5-12(13)8-11/h11-13H,3-10H2,1-2H3,(H2,17,18,19)
InChIKeyLNGQHUCPOZQYOJ-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.16
Rot. Bonds6

About 2-[[(2-bicyclo[2.2.1]heptanylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[(2-bicyclo[2.2.1]heptanylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110034405) has the molecular formula C15H27FN4O and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[[(2-bicyclo[2.2.1]heptanylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(2-bicyclo[2.2.1]heptanylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110034405
Molecular FormulaC15H27FN4O
Molecular Weight298.41 g/mol
Exact Mass298.22
IUPAC Name2-[[(2-bicyclo[2.2.1]heptanylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCCCF)NC1CC2CCC1C2
InChIInChI=1S/C15H27FN4O/c1-20(2)14(21)10-18-15(17-7-3-6-16)19-13-9-11-4-5-12(13)8-11/h11-13H,3-10H2,1-2H3,(H2,17,18,19)
InChIKeyLNGQHUCPOZQYOJ-UHFFFAOYSA-N
XLogP1.16
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.16
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-bicyclo[2.2.1]heptanylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(2-bicyclo[2.2.1]heptanylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110034405) is 2-[[(2-bicyclo[2.2.1]heptanylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(2-bicyclo[2.2.1]heptanylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(2-bicyclo[2.2.1]heptanylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(\NCCCF)NC1CC2CCC1C2.
What is the InChIKey of 2-[[(2-bicyclo[2.2.1]heptanylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is LNGQHUCPOZQYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27FN4O/c1-20(2)14(21)10-18-15(17-7-3-6-16)19-13-9-11-4-5-12(13)8-11/h11-13H,3-10H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-[[(2-bicyclo[2.2.1]heptanylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[(2-bicyclo[2.2.1]heptanylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 298.41 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-bicyclo[2.2.1]heptanylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110034405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).