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

C19H30FIN4O2 — CID 110044970

IUPAC2-[[[2-(4-fluoro-2-methylphenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCc1cc(F)ccc1CCN/C(=N/CC(=O)N(C)C)NCC1CCCO1.I
InChIInChI=1S/C19H29FN4O2.HI/c1-14-11-16(20)7-6-15(14)8-9-21-19(23-13-18(25)24(2)3)22-12-17-5-4-10-26-17;/h6-7,11,17H,4-5,8-10,12-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyRVQUTMKMRRBIQJ-UHFFFAOYSA-N
MW492.38 g/mol
LogP2.10
Rot. Bonds7

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

2-[[[2-(4-fluoro-2-methylphenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110044970) has the molecular formula C19H30FIN4O2 and a molecular weight of 492.38 g/mol. Its IUPAC name is 2-[[[2-(4-fluoro-2-methylphenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[2-(4-fluoro-2-methylphenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110044970
Molecular FormulaC19H30FIN4O2
Molecular Weight492.38 g/mol
Exact Mass492.14
IUPAC Name2-[[[2-(4-fluoro-2-methylphenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCc1cc(F)ccc1CCN/C(=N/CC(=O)N(C)C)NCC1CCCO1.I
InChIInChI=1S/C19H29FN4O2.HI/c1-14-11-16(20)7-6-15(14)8-9-21-19(23-13-18(25)24(2)3)22-12-17-5-4-10-26-17;/h6-7,11,17H,4-5,8-10,12-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyRVQUTMKMRRBIQJ-UHFFFAOYSA-N
XLogP2.10
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.38
LogP ≤ 52.10
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-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034374
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-phenylethylamino)methylidene]amino]acetamide
CID 111538345
2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[2-(4-fluoro-2-methylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044950
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111651221
2-[[[1-(2,4-difluorophenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111542423
2-[[[2-(4-fluoro-2-methylphenyl)ethylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110044963
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-pyridin-2-ylethylamino)methylidene]amino]acetamide
CID 111139967
2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036416
1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111780840
N,N-dimethyl-2-[[[2-(oxan-2-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110034808
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[3-(4-propan-2-ylphenyl)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111979706
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(pentylamino)methylidene]amino]acetamide
CID 111538255

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4-fluoro-2-methylphenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[2-(4-fluoro-2-methylphenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110044970) is 2-[[[2-(4-fluoro-2-methylphenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[2-(4-fluoro-2-methylphenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[2-(4-fluoro-2-methylphenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is Cc1cc(F)ccc1CCN/C(=N/CC(=O)N(C)C)NCC1CCCO1.I.
What is the InChIKey of 2-[[[2-(4-fluoro-2-methylphenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is RVQUTMKMRRBIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O2.HI/c1-14-11-16(20)7-6-15(14)8-9-21-19(23-13-18(25)24(2)3)22-12-17-5-4-10-26-17;/h6-7,11,17H,4-5,8-10,12-13H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-[[[2-(4-fluoro-2-methylphenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[2-(4-fluoro-2-methylphenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 492.38 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4-fluoro-2-methylphenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110044970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).