3-[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide

C18H30FIN4O — CID 111625033

IUPAC3-[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)C(N)=O)NCC(C)(C)c1cccc(F)c1.I
InChIInChI=1S/C18H29FN4O.HI/c1-6-21-16(23-12-18(4,5)15(20)24)22-11-17(2,3)13-8-7-9-14(19)10-13;/h7-10H,6,11-12H2,1-5H3,(H2,20,24)(H2,21,22,23);1H
InChIKeyKCQKOOIJKSCYAE-UHFFFAOYSA-N
MW464.37 g/mol
LogP2.79
Rot. Bonds7

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

3-[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide (PubChem CID 111625033) has the molecular formula C18H30FIN4O and a molecular weight of 464.37 g/mol. Its IUPAC name is 3-[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
PubChem CID111625033
Molecular FormulaC18H30FIN4O
Molecular Weight464.37 g/mol
Exact Mass464.14
IUPAC Name3-[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)C(N)=O)NCC(C)(C)c1cccc(F)c1.I
InChIInChI=1S/C18H29FN4O.HI/c1-6-21-16(23-12-18(4,5)15(20)24)22-11-17(2,3)13-8-7-9-14(19)10-13;/h7-10H,6,11-12H2,1-5H3,(H2,20,24)(H2,21,22,23);1H
InChIKeyKCQKOOIJKSCYAE-UHFFFAOYSA-N
XLogP2.79
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 52.79
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-4-[[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111625559
3-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111639087
[2-(3-fluorophenyl)-2-methylpropyl]urea
CID 115168840
1-(2-ethoxyethyl)-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
CID 111625670
1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111625097
1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-(furan-2-ylmethyl)guanidine
CID 111625564
3-[bis(ethylamino)methylideneamino]-2,2-dimethylpropanamide
CID 110916054
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
CID 111624990
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-prop-2-enylguanidine
CID 111624782
methyl 6-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111625405
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111625259
1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111987444

Frequently Asked Questions

What is the IUPAC name of 3-[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
The IUPAC name of 3-[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide (CID 111625033) is 3-[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide is CCN/C(=N\CC(C)(C)C(N)=O)NCC(C)(C)c1cccc(F)c1.I.
What is the InChIKey of 3-[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
The InChIKey is KCQKOOIJKSCYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O.HI/c1-6-21-16(23-12-18(4,5)15(20)24)22-11-17(2,3)13-8-7-9-14(19)10-13;/h7-10H,6,11-12H2,1-5H3,(H2,20,24)(H2,21,22,23);1H.
What are the key properties of 3-[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
3-[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide has a molecular weight of 464.37 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111625033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).