3-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide

C18H28FIN4O — CID 111639087

IUPAC3-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)C(N)=O)NCC1(c2cccc(F)c2)CC1.I
InChIInChI=1S/C18H27FN4O.HI/c1-4-21-16(22-11-17(2,3)15(20)24)23-12-18(8-9-18)13-6-5-7-14(19)10-13;/h5-7,10H,4,8-9,11-12H2,1-3H3,(H2,20,24)(H2,21,22,23);1H
InChIKeyZMOQWQTUIBPYST-UHFFFAOYSA-N
MW462.35 g/mol
LogP2.54
Rot. Bonds7

About 3-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide

3-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide (PubChem CID 111639087) has the molecular formula C18H28FIN4O and a molecular weight of 462.35 g/mol. Its IUPAC name is 3-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
PubChem CID111639087
Molecular FormulaC18H28FIN4O
Molecular Weight462.35 g/mol
Exact Mass462.13
IUPAC Name3-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)C(N)=O)NCC1(c2cccc(F)c2)CC1.I
InChIInChI=1S/C18H27FN4O.HI/c1-4-21-16(22-11-17(2,3)15(20)24)23-12-18(8-9-18)13-6-5-7-14(19)10-13;/h5-7,10H,4,8-9,11-12H2,1-3H3,(H2,20,24)(H2,21,22,23);1H
InChIKeyZMOQWQTUIBPYST-UHFFFAOYSA-N
XLogP2.54
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide;hydroiodide
CID 111638687
N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide
CID 111638688
3-[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111625033
3-[[[[1-(2-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide
CID 111650050
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111638706
2-[[ethylamino-[[1-(3-fluorophenyl)cyclohexyl]methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111364683
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111638918
N-cyclohexyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide
CID 111638506
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111638664
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111639443
3-[[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]-N-propylbenzamide
CID 111638286
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111638244

Frequently Asked Questions

What is the IUPAC name of 3-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
The IUPAC name of 3-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide (CID 111639087) is 3-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide is CCN/C(=N\CC(C)(C)C(N)=O)NCC1(c2cccc(F)c2)CC1.I.
What is the InChIKey of 3-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
The InChIKey is ZMOQWQTUIBPYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O.HI/c1-4-21-16(22-11-17(2,3)15(20)24)23-12-18(8-9-18)13-6-5-7-14(19)10-13;/h5-7,10H,4,8-9,11-12H2,1-3H3,(H2,20,24)(H2,21,22,23);1H.
What are the key properties of 3-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
3-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide has a molecular weight of 462.35 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111639087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).