2-[[ethylamino-[(4-methyl-2-morpholin-4-ylpentyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide

C21H35FIN5O2 — CID 111935050

IUPAC2-[[ethylamino-[(4-methyl-2-morpholin-4-ylpentyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C21H34FN5O2.HI/c1-4-23-21(25-15-20(28)26-18-7-5-17(22)6-8-18)24-14-19(13-16(2)3)27-9-11-29-12-10-27;/h5-8,16,19H,4,9-15H2,1-3H3,(H,26,28)(H2,23,24,25);1H
InChIKeyXBJBNKDQKHAAJP-UHFFFAOYSA-N
MW535.45 g/mol
LogP2.68
Rot. Bonds9

About 2-[[ethylamino-[(4-methyl-2-morpholin-4-ylpentyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide

2-[[ethylamino-[(4-methyl-2-morpholin-4-ylpentyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide (PubChem CID 111935050) has the molecular formula C21H35FIN5O2 and a molecular weight of 535.45 g/mol. Its IUPAC name is 2-[[ethylamino-[(4-methyl-2-morpholin-4-ylpentyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[(4-methyl-2-morpholin-4-ylpentyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
PubChem CID111935050
Molecular FormulaC21H35FIN5O2
Molecular Weight535.45 g/mol
Exact Mass535.18
IUPAC Name2-[[ethylamino-[(4-methyl-2-morpholin-4-ylpentyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C21H34FN5O2.HI/c1-4-23-21(25-15-20(28)26-18-7-5-17(22)6-8-18)24-14-19(13-16(2)3)27-9-11-29-12-10-27;/h5-8,16,19H,4,9-15H2,1-3H3,(H,26,28)(H2,23,24,25);1H
InChIKeyXBJBNKDQKHAAJP-UHFFFAOYSA-N
XLogP2.68
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.45
LogP ≤ 52.68
H-Bond Donors ≤ 53
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-[[ethylamino-[[2-(2-hydroxyethyl)-4-methylpentyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111715447
2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111930853
2-[[ethylamino-[(4-methyl-2-morpholin-4-ylpentyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111935215
1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111998699
2-[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111658287
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111936190
2-[[ethylamino-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111007684
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111936191
2-[[ethylamino-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111007685
2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111930905
2-[[ethylamino-(2-methylpropylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111178675
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111935506

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[(4-methyl-2-morpholin-4-ylpentyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[(4-methyl-2-morpholin-4-ylpentyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide (CID 111935050) is 2-[[ethylamino-[(4-methyl-2-morpholin-4-ylpentyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[(4-methyl-2-morpholin-4-ylpentyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[(4-methyl-2-morpholin-4-ylpentyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCC(CC(C)C)N1CCOCC1.I.
What is the InChIKey of 2-[[ethylamino-[(4-methyl-2-morpholin-4-ylpentyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The InChIKey is XBJBNKDQKHAAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN5O2.HI/c1-4-23-21(25-15-20(28)26-18-7-5-17(22)6-8-18)24-14-19(13-16(2)3)27-9-11-29-12-10-27;/h5-8,16,19H,4,9-15H2,1-3H3,(H,26,28)(H2,23,24,25);1H.
What are the key properties of 2-[[ethylamino-[(4-methyl-2-morpholin-4-ylpentyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
2-[[ethylamino-[(4-methyl-2-morpholin-4-ylpentyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide has a molecular weight of 535.45 g/mol, XLogP of 2.68, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[(4-methyl-2-morpholin-4-ylpentyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111935050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).