2-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide

C17H28FIN4O — CID 110964802

IUPAC2-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
SMILESCCN/C(=N\CC(Cc1ccc(F)cc1)C(N)=O)NC(C)(C)C.I
InChIInChI=1S/C17H27FN4O.HI/c1-5-20-16(22-17(2,3)4)21-11-13(15(19)23)10-12-6-8-14(18)9-7-12;/h6-9,13H,5,10-11H2,1-4H3,(H2,19,23)(H2,20,21,22);1H
InChIKeySTTWZWLCILJJMB-UHFFFAOYSA-N
MW450.34 g/mol
LogP2.44
Rot. Bonds6

About 2-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide

2-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide (PubChem CID 110964802) has the molecular formula C17H28FIN4O and a molecular weight of 450.34 g/mol. Its IUPAC name is 2-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide.

Molecular Properties

Compound Name2-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
PubChem CID110964802
Molecular FormulaC17H28FIN4O
Molecular Weight450.34 g/mol
Exact Mass450.13
IUPAC Name2-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
SMILESCCN/C(=N\CC(Cc1ccc(F)cc1)C(N)=O)NC(C)(C)C.I
InChIInChI=1S/C17H27FN4O.HI/c1-5-20-16(22-17(2,3)4)21-11-13(15(19)23)10-12-6-8-14(18)9-7-12;/h6-9,13H,5,10-11H2,1-4H3,(H2,19,23)(H2,20,21,22);1H
InChIKeySTTWZWLCILJJMB-UHFFFAOYSA-N
XLogP2.44
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 52.44
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

2-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111129715
2-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 110977429
2-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111135531
2-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111224862
2-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111240698
2-[[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111613447
1-tert-butyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110965859
2-[[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111343472
2-[[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111343473
2-[[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111636227
2-[[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111020979
2-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111941085

Frequently Asked Questions

What is the IUPAC name of 2-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?
The IUPAC name of 2-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide (CID 110964802) is 2-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide.
What is the SMILES notation for 2-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?
The canonical SMILES for 2-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide is CCN/C(=N\CC(Cc1ccc(F)cc1)C(N)=O)NC(C)(C)C.I.
What is the InChIKey of 2-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?
The InChIKey is STTWZWLCILJJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4O.HI/c1-5-20-16(22-17(2,3)4)21-11-13(15(19)23)10-12-6-8-14(18)9-7-12;/h6-9,13H,5,10-11H2,1-4H3,(H2,19,23)(H2,20,21,22);1H.
What are the key properties of 2-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?
2-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide has a molecular weight of 450.34 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide is sourced from PubChem (CID 110964802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).