2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C20H33FIN5O2 — CID 111776233

IUPAC2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCN/C(=N\CC(=O)N(C)C)NCC(c1ccc(F)cc1)N1CCOCC1.I
InChIInChI=1S/C20H32FN5O2.HI/c1-4-9-22-20(24-15-19(27)25(2)3)23-14-18(26-10-12-28-13-11-26)16-5-7-17(21)8-6-16;/h5-8,18H,4,9-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyIUHUTKIZDHSQKJ-UHFFFAOYSA-N
MW521.42 g/mol
LogP1.85
Rot. Bonds8

About 2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111776233) has the molecular formula C20H33FIN5O2 and a molecular weight of 521.42 g/mol. Its IUPAC name is 2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111776233
Molecular FormulaC20H33FIN5O2
Molecular Weight521.42 g/mol
Exact Mass521.17
IUPAC Name2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCN/C(=N\CC(=O)N(C)C)NCC(c1ccc(F)cc1)N1CCOCC1.I
InChIInChI=1S/C20H32FN5O2.HI/c1-4-9-22-20(24-15-19(27)25(2)3)23-14-18(26-10-12-28-13-11-26)16-5-7-17(21)8-6-16;/h5-8,18H,4,9-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyIUHUTKIZDHSQKJ-UHFFFAOYSA-N
XLogP1.85
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.42
LogP ≤ 51.85
H-Bond Donors ≤ 52
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)-2-morpholin-4-ylethyl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111776240
2-[[(cyclopentylamino)-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841665
2-[[butylamino-[[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111309201
2-[[butylamino-[[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 111309202
2-[[[[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111365881
2-[[ethylamino-[[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 111310060
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128576
2-[[butylamino-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 111966397
2-[[ethylamino-[[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N-propylacetamide
CID 111309840
2-[[[2-(4-fluorophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111980066
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111312227
1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311805

Frequently Asked Questions

What is the IUPAC name of 2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111776233) is 2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCCN/C(=N\CC(=O)N(C)C)NCC(c1ccc(F)cc1)N1CCOCC1.I.
What is the InChIKey of 2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is IUHUTKIZDHSQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN5O2.HI/c1-4-9-22-20(24-15-19(27)25(2)3)23-14-18(26-10-12-28-13-11-26)16-5-7-17(21)8-6-16;/h5-8,18H,4,9-15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 521.42 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111776233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).