2-[[[1-(3-fluoro-4-methylphenyl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide

C20H31FN4O2 — CID 110045699

IUPAC2-[[[1-(3-fluoro-4-methylphenyl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCc1ccc(C(C)N/C(=N/CC(=O)N(C)C)NCC2CCCCO2)cc1F
InChIInChI=1S/C20H31FN4O2/c1-14-8-9-16(11-18(14)21)15(2)24-20(23-13-19(26)25(3)4)22-12-17-7-5-6-10-27-17/h8-9,11,15,17H,5-7,10,12-13H2,1-4H3,(H2,22,23,24)
InChIKeyUYHFPPJWMOTLMU-UHFFFAOYSA-N
MW378.49 g/mol
LogP2.39
Rot. Bonds6

About 2-[[[1-(3-fluoro-4-methylphenyl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[1-(3-fluoro-4-methylphenyl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110045699) has the molecular formula C20H31FN4O2 and a molecular weight of 378.49 g/mol. Its IUPAC name is 2-[[[1-(3-fluoro-4-methylphenyl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[1-(3-fluoro-4-methylphenyl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110045699
Molecular FormulaC20H31FN4O2
Molecular Weight378.49 g/mol
Exact Mass378.24
IUPAC Name2-[[[1-(3-fluoro-4-methylphenyl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCc1ccc(C(C)N/C(=N/CC(=O)N(C)C)NCC2CCCCO2)cc1F
InChIInChI=1S/C20H31FN4O2/c1-14-8-9-16(11-18(14)21)15(2)24-20(23-13-19(26)25(3)4)22-12-17-7-5-6-10-27-17/h8-9,11,15,17H,5-7,10,12-13H2,1-4H3,(H2,22,23,24)
InChIKeyUYHFPPJWMOTLMU-UHFFFAOYSA-N
XLogP2.39
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[(1-naphthalen-2-ylethylamino)-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110037914
N,N-dimethyl-2-[[[1-[4-(2-methylpropyl)phenyl]ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide
CID 111541986
2-[[[1-(2,4-dichlorophenyl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110037829
2-[[[1-(2,4-difluorophenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111542423
N,N-dimethyl-2-[[(3-methylbutan-2-ylamino)-(oxan-2-ylmethylamino)methylidene]amino]acetamide
CID 110037263
2-[[[1-(2-bromophenyl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110037941
2-[[[1-(2-chlorophenyl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110037839
2-[[[1-(3-fluoro-4-methylphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110045717
N,N-dimethyl-2-[[(2-methylpropylamino)-(oxan-2-ylmethylamino)methylidene]amino]acetamide
CID 111777829
2-[[(1-methoxypropan-2-ylamino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111906865
2-[[(butan-2-ylamino)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111492222
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-(propylamino)methylidene]amino]acetamide
CID 111777536

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(3-fluoro-4-methylphenyl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[1-(3-fluoro-4-methylphenyl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110045699) is 2-[[[1-(3-fluoro-4-methylphenyl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[1-(3-fluoro-4-methylphenyl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[1-(3-fluoro-4-methylphenyl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide is Cc1ccc(C(C)N/C(=N/CC(=O)N(C)C)NCC2CCCCO2)cc1F.
What is the InChIKey of 2-[[[1-(3-fluoro-4-methylphenyl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is UYHFPPJWMOTLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN4O2/c1-14-8-9-16(11-18(14)21)15(2)24-20(23-13-19(26)25(3)4)22-12-17-7-5-6-10-27-17/h8-9,11,15,17H,5-7,10,12-13H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-[[[1-(3-fluoro-4-methylphenyl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[1-(3-fluoro-4-methylphenyl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 378.49 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(3-fluoro-4-methylphenyl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110045699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).