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

C12H25FN4O — CID 110035899

IUPAC2-[[(butan-2-ylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCC(C)N/C(=N/CC(=O)N(C)C)NCCCF
InChIInChI=1S/C12H25FN4O/c1-5-10(2)16-12(14-8-6-7-13)15-9-11(18)17(3)4/h10H,5-9H2,1-4H3,(H2,14,15,16)
InChIKeyYLXNDOYWBYDFPG-UHFFFAOYSA-N
MW260.36 g/mol
LogP0.77
Rot. Bonds7

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

2-[[(butan-2-ylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110035899) has the molecular formula C12H25FN4O and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-[[(butan-2-ylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(butan-2-ylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110035899
Molecular FormulaC12H25FN4O
Molecular Weight260.36 g/mol
Exact Mass260.20
IUPAC Name2-[[(butan-2-ylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCC(C)N/C(=N/CC(=O)N(C)C)NCCCF
InChIInChI=1S/C12H25FN4O/c1-5-10(2)16-12(14-8-6-7-13)15-9-11(18)17(3)4/h10H,5-9H2,1-4H3,(H2,14,15,16)
InChIKeyYLXNDOYWBYDFPG-UHFFFAOYSA-N
XLogP0.77
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
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'}

Analyze 2-[[(butan-2-ylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(butan-2-ylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(butan-2-ylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110035899) is 2-[[(butan-2-ylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(butan-2-ylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(butan-2-ylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide is CCC(C)N/C(=N/CC(=O)N(C)C)NCCCF.
What is the InChIKey of 2-[[(butan-2-ylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is YLXNDOYWBYDFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25FN4O/c1-5-10(2)16-12(14-8-6-7-13)15-9-11(18)17(3)4/h10H,5-9H2,1-4H3,(H2,14,15,16).
What are the key properties of 2-[[(butan-2-ylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[(butan-2-ylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 260.36 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(butan-2-ylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110035899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).