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

C12H25FN4O — CID 110033415

IUPAC2-[[butylamino-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCCCN/C(=N\CC(=O)N(C)C)NCCCF
InChIInChI=1S/C12H25FN4O/c1-4-5-8-14-12(15-9-6-7-13)16-10-11(18)17(2)3/h4-10H2,1-3H3,(H2,14,15,16)
InChIKeyXDPFWNJJDOVCJQ-UHFFFAOYSA-N
MW260.36 g/mol
LogP0.77
Rot. Bonds8

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

2-[[butylamino-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110033415) has the molecular formula C12H25FN4O and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-[[butylamino-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[butylamino-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110033415
Molecular FormulaC12H25FN4O
Molecular Weight260.36 g/mol
Exact Mass260.20
IUPAC Name2-[[butylamino-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCCCN/C(=N\CC(=O)N(C)C)NCCCF
InChIInChI=1S/C12H25FN4O/c1-4-5-8-14-12(15-9-6-7-13)16-10-11(18)17(2)3/h4-10H2,1-3H3,(H2,14,15,16)
InChIKeyXDPFWNJJDOVCJQ-UHFFFAOYSA-N
XLogP0.77
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.77
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-[[butylamino-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[butylamino-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110033415) is 2-[[butylamino-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[butylamino-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[butylamino-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide is CCCCN/C(=N\CC(=O)N(C)C)NCCCF.
What is the InChIKey of 2-[[butylamino-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is XDPFWNJJDOVCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25FN4O/c1-4-5-8-14-12(15-9-6-7-13)16-10-11(18)17(2)3/h4-10H2,1-3H3,(H2,14,15,16).
What are the key properties of 2-[[butylamino-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[butylamino-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 260.36 g/mol, XLogP of 0.77, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butylamino-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110033415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).