2-[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide

C19H31FIN5O3 — CID 111658287

IUPAC2-[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCC(C)(O)CN1CCOCC1.I
InChIInChI=1S/C19H30FN5O3.HI/c1-3-21-18(22-12-17(26)24-16-6-4-15(20)5-7-16)23-13-19(2,27)14-25-8-10-28-11-9-25;/h4-7,27H,3,8-14H2,1-2H3,(H,24,26)(H2,21,22,23);1H
InChIKeyITIZTCLMEVIIRF-UHFFFAOYSA-N
MW523.39 g/mol
LogP1.02
Rot. Bonds8

About 2-[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide

2-[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide (PubChem CID 111658287) has the molecular formula C19H31FIN5O3 and a molecular weight of 523.39 g/mol. Its IUPAC name is 2-[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
PubChem CID111658287
Molecular FormulaC19H31FIN5O3
Molecular Weight523.39 g/mol
Exact Mass523.15
IUPAC Name2-[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCC(C)(O)CN1CCOCC1.I
InChIInChI=1S/C19H30FN5O3.HI/c1-3-21-18(22-12-17(26)24-16-6-4-15(20)5-7-16)23-13-19(2,27)14-25-8-10-28-11-9-25;/h4-7,27H,3,8-14H2,1-2H3,(H,24,26)(H2,21,22,23);1H
InChIKeyITIZTCLMEVIIRF-UHFFFAOYSA-N
XLogP1.02
TPSA98.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.39
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111658067
2-[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]-N-pyridin-3-ylacetamide
CID 111658948
2-[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]-N-propylacetamide;hydroiodide
CID 111658919
methyl N-[4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111657355
2-[[ethylamino-[(4-methyl-2-morpholin-4-ylpentyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111935050
2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111374347
N,N-diethyl-4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111658993
2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658655
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111658049
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658093
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111657929
2-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111138849

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide (CID 111658287) is 2-[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCC(C)(O)CN1CCOCC1.I.
What is the InChIKey of 2-[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The InChIKey is ITIZTCLMEVIIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN5O3.HI/c1-3-21-18(22-12-17(26)24-16-6-4-15(20)5-7-16)23-13-19(2,27)14-25-8-10-28-11-9-25;/h4-7,27H,3,8-14H2,1-2H3,(H,24,26)(H2,21,22,23);1H.
What are the key properties of 2-[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
2-[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide has a molecular weight of 523.39 g/mol, XLogP of 1.02, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111658287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).