N,N-diethyl-3-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]propanamide;hydroiodide

C21H31FIN5O2 — CID 111942342

IUPACN,N-diethyl-3-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N(CC)CC)NCCc1coc(-c2ccc(F)cc2)n1.I
InChIInChI=1S/C21H30FN5O2.HI/c1-4-23-21(25-14-12-19(28)27(5-2)6-3)24-13-11-18-15-29-20(26-18)16-7-9-17(22)10-8-16;/h7-10,15H,4-6,11-14H2,1-3H3,(H2,23,24,25);1H
InChIKeyUMUGYTSRWCXTNR-UHFFFAOYSA-N
MW531.41 g/mol
LogP3.45
Rot. Bonds10

About N,N-diethyl-3-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]propanamide;hydroiodide

N,N-diethyl-3-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]propanamide;hydroiodide (PubChem CID 111942342) has the molecular formula C21H31FIN5O2 and a molecular weight of 531.41 g/mol. Its IUPAC name is N,N-diethyl-3-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-3-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]propanamide;hydroiodide
PubChem CID111942342
Molecular FormulaC21H31FIN5O2
Molecular Weight531.41 g/mol
Exact Mass531.15
IUPAC NameN,N-diethyl-3-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N(CC)CC)NCCc1coc(-c2ccc(F)cc2)n1.I
InChIInChI=1S/C21H30FN5O2.HI/c1-4-23-21(25-14-12-19(28)27(5-2)6-3)24-13-11-18-15-29-20(26-18)16-7-9-17(22)10-8-16;/h7-10,15H,4-6,11-14H2,1-3H3,(H2,23,24,25);1H
InChIKeyUMUGYTSRWCXTNR-UHFFFAOYSA-N
XLogP3.45
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.41
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110941717
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 110978728
2-(3-ethoxypropyl)-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111223072
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine
CID 110978729
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180414
2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111694059
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351443
N-tert-butyl-2-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]acetamide
CID 111385862
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187760
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-hydroxy-3-phenylpropyl)guanidine
CID 111665832
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 111880707
1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471826

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]propanamide;hydroiodide?
The IUPAC name of N,N-diethyl-3-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]propanamide;hydroiodide (CID 111942342) is N,N-diethyl-3-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]propanamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-3-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]propanamide;hydroiodide?
The canonical SMILES for N,N-diethyl-3-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]propanamide;hydroiodide is CCN/C(=N\CCC(=O)N(CC)CC)NCCc1coc(-c2ccc(F)cc2)n1.I.
What is the InChIKey of N,N-diethyl-3-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]propanamide;hydroiodide?
The InChIKey is UMUGYTSRWCXTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN5O2.HI/c1-4-23-21(25-14-12-19(28)27(5-2)6-3)24-13-11-18-15-29-20(26-18)16-7-9-17(22)10-8-16;/h7-10,15H,4-6,11-14H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of N,N-diethyl-3-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]propanamide;hydroiodide?
N,N-diethyl-3-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]propanamide;hydroiodide has a molecular weight of 531.41 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]propanamide;hydroiodide is sourced from PubChem (CID 111942342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).