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

C20H34FIN4O2 — CID 111240698

IUPAC2-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
SMILESCCCCOCCCN/C(=N/CC(Cc1ccc(F)cc1)C(N)=O)NCC.I
InChIInChI=1S/C20H33FN4O2.HI/c1-3-5-12-27-13-6-11-24-20(23-4-2)25-15-17(19(22)26)14-16-7-9-18(21)10-8-16;/h7-10,17H,3-6,11-15H2,1-2H3,(H2,22,26)(H2,23,24,25);1H
InChIKeyQUMTWMDDBYRKDO-UHFFFAOYSA-N
MW508.42 g/mol
LogP2.85
Rot. Bonds13

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

2-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide (PubChem CID 111240698) has the molecular formula C20H34FIN4O2 and a molecular weight of 508.42 g/mol. Its IUPAC name is 2-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide.

Molecular Properties

Compound Name2-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
PubChem CID111240698
Molecular FormulaC20H34FIN4O2
Molecular Weight508.42 g/mol
Exact Mass508.17
IUPAC Name2-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
SMILESCCCCOCCCN/C(=N/CC(Cc1ccc(F)cc1)C(N)=O)NCC.I
InChIInChI=1S/C20H33FN4O2.HI/c1-3-5-12-27-13-6-11-24-20(23-4-2)25-15-17(19(22)26)14-16-7-9-18(21)10-8-16;/h7-10,17H,3-6,11-15H2,1-2H3,(H2,22,26)(H2,23,24,25);1H
InChIKeyQUMTWMDDBYRKDO-UHFFFAOYSA-N
XLogP2.85
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.42
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111224862
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-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 110964802
2-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111135531
2-[[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111613447
2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111499400
2-[[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111343472
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111678155
1-(3-butoxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180120
2-[[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111343473
2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111768714

Frequently Asked Questions

What is the IUPAC name of 2-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?
The IUPAC name of 2-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide (CID 111240698) is 2-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide.
What is the SMILES notation for 2-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?
The canonical SMILES for 2-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide is CCCCOCCCN/C(=N/CC(Cc1ccc(F)cc1)C(N)=O)NCC.I.
What is the InChIKey of 2-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?
The InChIKey is QUMTWMDDBYRKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33FN4O2.HI/c1-3-5-12-27-13-6-11-24-20(23-4-2)25-15-17(19(22)26)14-16-7-9-18(21)10-8-16;/h7-10,17H,3-6,11-15H2,1-2H3,(H2,22,26)(H2,23,24,25);1H.
What are the key properties of 2-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?
2-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide has a molecular weight of 508.42 g/mol, XLogP of 2.85, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide is sourced from PubChem (CID 111240698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).