2-[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide

C18H30FIN4O2 — CID 111711000

IUPAC2-[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C18H29FN4O2.HI/c1-6-20-17(21-11-15(25-5)18(2,3)4)22-12-16(24)23-14-9-7-13(19)8-10-14;/h7-10,15H,6,11-12H2,1-5H3,(H,23,24)(H2,20,21,22);1H
InChIKeyXWAJCOIJEPTIGM-UHFFFAOYSA-N
MW480.37 g/mol
LogP3.00
Rot. Bonds7

About 2-[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide

2-[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide (PubChem CID 111711000) has the molecular formula C18H30FIN4O2 and a molecular weight of 480.37 g/mol. Its IUPAC name is 2-[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
PubChem CID111711000
Molecular FormulaC18H30FIN4O2
Molecular Weight480.37 g/mol
Exact Mass480.14
IUPAC Name2-[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C18H29FN4O2.HI/c1-6-20-17(21-11-15(25-5)18(2,3)4)22-12-16(24)23-14-9-7-13(19)8-10-14;/h7-10,15H,6,11-12H2,1-5H3,(H,23,24)(H2,20,21,22);1H
InChIKeyXWAJCOIJEPTIGM-UHFFFAOYSA-N
XLogP3.00
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 53.00
H-Bond Donors ≤ 53
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

1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111709945
2-[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111678331
2-[[ethylamino-[[2-(2-hydroxyethyl)-4-methylpentyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111715447
2-[[ethylamino-(prop-2-enylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 110981151
2-[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111704391
2-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111339269
2-[[ethylamino-(2-methylpropylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111178675
2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111897822
2-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111361622
2-[[ethylamino-[(4-methyl-2-morpholin-4-ylpentyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111935050
2-[[ethylamino-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111007684
N-[3-[[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111710192

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide (CID 111711000) is 2-[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCC(OC)C(C)(C)C.I.
What is the InChIKey of 2-[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The InChIKey is XWAJCOIJEPTIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O2.HI/c1-6-20-17(21-11-15(25-5)18(2,3)4)22-12-16(24)23-14-9-7-13(19)8-10-14;/h7-10,15H,6,11-12H2,1-5H3,(H,23,24)(H2,20,21,22);1H.
What are the key properties of 2-[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
2-[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide has a molecular weight of 480.37 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111711000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).