2-[[[1-(2,4-difluorophenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C18H27F2IN4O2 — CID 111542423

IUPAC2-[[[1-(2,4-difluorophenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC(N/C(=N/CC(=O)N(C)C)NCC1CCCO1)c1ccc(F)cc1F.I
InChIInChI=1S/C18H26F2N4O2.HI/c1-12(15-7-6-13(19)9-16(15)20)23-18(22-11-17(25)24(2)3)21-10-14-5-4-8-26-14;/h6-7,9,12,14H,4-5,8,10-11H2,1-3H3,(H2,21,22,23);1H
InChIKeyGTTWNFCBKOSOFM-UHFFFAOYSA-N
MW496.34 g/mol
LogP2.45
Rot. Bonds6

About 2-[[[1-(2,4-difluorophenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[1-(2,4-difluorophenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111542423) has the molecular formula C18H27F2IN4O2 and a molecular weight of 496.34 g/mol. Its IUPAC name is 2-[[[1-(2,4-difluorophenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[1-(2,4-difluorophenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111542423
Molecular FormulaC18H27F2IN4O2
Molecular Weight496.34 g/mol
Exact Mass496.11
IUPAC Name2-[[[1-(2,4-difluorophenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC(N/C(=N/CC(=O)N(C)C)NCC1CCCO1)c1ccc(F)cc1F.I
InChIInChI=1S/C18H26F2N4O2.HI/c1-12(15-7-6-13(19)9-16(15)20)23-18(22-11-17(25)24(2)3)21-10-14-5-4-8-26-14;/h6-7,9,12,14H,4-5,8,10-11H2,1-3H3,(H2,21,22,23);1H
InChIKeyGTTWNFCBKOSOFM-UHFFFAOYSA-N
XLogP2.45
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.34
LogP ≤ 52.45
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[[1-(2,4-dichlorophenyl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110037829
2-[[[1-(3-fluoro-4-methylphenyl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110045699
2-[[[1-(2-chlorophenyl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110037839
2-[[[2-(4-fluoro-2-methylphenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044970
2-[[[1-(2-bromophenyl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110037941
N,N-dimethyl-2-[[[1-[4-(2-methylpropyl)phenyl]ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide
CID 111541986
N,N-dimethyl-2-[[(1-naphthalen-2-ylethylamino)-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110037914
2-[[(butan-2-ylamino)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111492222
2-[[[1-(2,4-difluorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111323785
N,N-dimethyl-2-[[(3-methylbutan-2-ylamino)-(oxan-2-ylmethylamino)methylidene]amino]acetamide
CID 110037263
N,N-dimethyl-2-[[(6-methylheptan-2-ylamino)-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111540006
2-[[[5-(diethylamino)pentan-2-ylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111537510

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(2,4-difluorophenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[1-(2,4-difluorophenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111542423) is 2-[[[1-(2,4-difluorophenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[1-(2,4-difluorophenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[1-(2,4-difluorophenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CC(N/C(=N/CC(=O)N(C)C)NCC1CCCO1)c1ccc(F)cc1F.I.
What is the InChIKey of 2-[[[1-(2,4-difluorophenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is GTTWNFCBKOSOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N4O2.HI/c1-12(15-7-6-13(19)9-16(15)20)23-18(22-11-17(25)24(2)3)21-10-14-5-4-8-26-14;/h6-7,9,12,14H,4-5,8,10-11H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-[[[1-(2,4-difluorophenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[1-(2,4-difluorophenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 496.34 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(2,4-difluorophenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111542423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).