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

C16H25FN4O — CID 110033419

IUPAC2-[[(3-fluoropropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCCCF)NCCc1ccccc1
InChIInChI=1S/C16H25FN4O/c1-21(2)15(22)13-20-16(18-11-6-10-17)19-12-9-14-7-4-3-5-8-14/h3-5,7-8H,6,9-13H2,1-2H3,(H2,18,19,20)
InChIKeyZFWOBBJLCPZOCX-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.21
Rot. Bonds8

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

2-[[(3-fluoropropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110033419) has the molecular formula C16H25FN4O and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[[(3-fluoropropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(3-fluoropropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110033419
Molecular FormulaC16H25FN4O
Molecular Weight308.40 g/mol
Exact Mass308.20
IUPAC Name2-[[(3-fluoropropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCCCF)NCCc1ccccc1
InChIInChI=1S/C16H25FN4O/c1-21(2)15(22)13-20-16(18-11-6-10-17)19-12-9-14-7-4-3-5-8-14/h3-5,7-8H,6,9-13H2,1-2H3,(H2,18,19,20)
InChIKeyZFWOBBJLCPZOCX-UHFFFAOYSA-N
XLogP1.21
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.21
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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Related Compounds

2-[[butylamino-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111136005
2-[[(hexylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111539178
2-[[[2-(2-chlorophenyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111751609
N,N-dimethyl-2-[[(2-phenylethylamino)-(prop-2-enylamino)methylidene]amino]acetamide
CID 111134445
N,N-dimethyl-2-[[(2-phenylethylamino)-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide
CID 110035262
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111134136
2-[[(2-ethoxyethylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111751604
2-[[[2-(furan-2-yl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111751507
2-[[[2-(furan-2-yl)ethylamino]-(3-phenylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111903603
2-[[[3-(cyclopropylmethoxy)propylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111751652
2-[[[2-(furan-2-yl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111751506
N,N-dimethyl-2-[[(1-phenylethylamino)-(2-phenylethylamino)methylidene]amino]acetamide
CID 111492402

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-fluoropropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(3-fluoropropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110033419) is 2-[[(3-fluoropropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(3-fluoropropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(3-fluoropropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(\NCCCF)NCCc1ccccc1.
What is the InChIKey of 2-[[(3-fluoropropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is ZFWOBBJLCPZOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN4O/c1-21(2)15(22)13-20-16(18-11-6-10-17)19-12-9-14-7-4-3-5-8-14/h3-5,7-8H,6,9-13H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-[[(3-fluoropropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[(3-fluoropropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 308.40 g/mol, XLogP of 1.21, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-fluoropropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110033419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).