2-[[[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C22H34FIN4O3 — CID 110044132

IUPAC2-[[[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC1CN(/C(=N/CC(=O)N(C)C)NCC2CCCCO2)CC(c2ccc(F)cc2)O1.I
InChIInChI=1S/C22H33FN4O3.HI/c1-16-14-27(15-20(30-16)17-7-9-18(23)10-8-17)22(25-13-21(28)26(2)3)24-12-19-6-4-5-11-29-19;/h7-10,16,19-20H,4-6,11-15H2,1-3H3,(H,24,25);1H
InChIKeyMMFNNJZBNGSXCL-UHFFFAOYSA-N
MW548.44 g/mol
LogP2.81
Rot. Bonds5

About 2-[[[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110044132) has the molecular formula C22H34FIN4O3 and a molecular weight of 548.44 g/mol. Its IUPAC name is 2-[[[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110044132
Molecular FormulaC22H34FIN4O3
Molecular Weight548.44 g/mol
Exact Mass548.17
IUPAC Name2-[[[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC1CN(/C(=N/CC(=O)N(C)C)NCC2CCCCO2)CC(c2ccc(F)cc2)O1.I
InChIInChI=1S/C22H33FN4O3.HI/c1-16-14-27(15-20(30-16)17-7-9-18(23)10-8-17)22(25-13-21(28)26(2)3)24-12-19-6-4-5-11-29-19;/h7-10,16,19-20H,4-6,11-15H2,1-3H3,(H,24,25);1H
InChIKeyMMFNNJZBNGSXCL-UHFFFAOYSA-N
XLogP2.81
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.44
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-fluorophenyl)-6-methylmorpholin-4-yl]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110044135
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-pyrrolidin-1-ylmethylidene]amino]acetamide;hydroiodide
CID 111546444
N,N-dimethyl-2-[[(3-methyl-4-phenylpiperidin-1-yl)-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110044338
2-[[(3,4-dimethylpiperidin-1-yl)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049451
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 110050053
2-[[3,4-dihydro-1H-isoquinolin-2-yl-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111545573
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 110043510
2-[[(2-ethylthiomorpholin-4-yl)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043747
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 110041851
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methylidene]amino]acetamide
CID 110043511
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide
CID 111493472
2-[[(4-benzylpiperidin-1-yl)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111538791

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110044132) is 2-[[[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CC1CN(/C(=N/CC(=O)N(C)C)NCC2CCCCO2)CC(c2ccc(F)cc2)O1.I.
What is the InChIKey of 2-[[[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is MMFNNJZBNGSXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN4O3.HI/c1-16-14-27(15-20(30-16)17-7-9-18(23)10-8-17)22(25-13-21(28)26(2)3)24-12-19-6-4-5-11-29-19;/h7-10,16,19-20H,4-6,11-15H2,1-3H3,(H,24,25);1H.
What are the key properties of 2-[[[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 548.44 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110044132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).