4-[[[ethylamino-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C25H34FIN4O2 — CID 111874210

IUPAC4-[[[ethylamino-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC1(c2ccc(F)cc2)CCOCC1.I
InChIInChI=1S/C25H33FN4O2.HI/c1-4-27-24(28-17-19-5-7-20(8-6-19)23(31)30(2)3)29-18-25(13-15-32-16-14-25)21-9-11-22(26)12-10-21;/h5-12H,4,13-18H2,1-3H3,(H2,27,28,29);1H
InChIKeyVBCYDAWKRHPWPJ-UHFFFAOYSA-N
MW568.48 g/mol
LogP3.95
Rot. Bonds7

About 4-[[[ethylamino-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[ethylamino-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111874210) has the molecular formula C25H34FIN4O2 and a molecular weight of 568.48 g/mol. Its IUPAC name is 4-[[[ethylamino-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[ethylamino-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111874210
Molecular FormulaC25H34FIN4O2
Molecular Weight568.48 g/mol
Exact Mass568.17
IUPAC Name4-[[[ethylamino-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC1(c2ccc(F)cc2)CCOCC1.I
InChIInChI=1S/C25H33FN4O2.HI/c1-4-27-24(28-17-19-5-7-20(8-6-19)23(31)30(2)3)29-18-25(13-15-32-16-14-25)21-9-11-22(26)12-10-21;/h5-12H,4,13-18H2,1-3H3,(H2,27,28,29);1H
InChIKeyVBCYDAWKRHPWPJ-UHFFFAOYSA-N
XLogP3.95
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.48
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-2-[(4-fluorophenyl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111230903
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111232098
2-[[ethylamino-[[1-(4-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111366128
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111902565
1-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898451
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111592642
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-propylbenzamide
CID 27450093
4-[[[ethylamino-[[1-(2-methoxyphenyl)cyclopropyl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873779
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111879218
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111233480
1-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584350
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111200555

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[ethylamino-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111874210) is 4-[[[ethylamino-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[ethylamino-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[ethylamino-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC1(c2ccc(F)cc2)CCOCC1.I.
What is the InChIKey of 4-[[[ethylamino-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is VBCYDAWKRHPWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O2.HI/c1-4-27-24(28-17-19-5-7-20(8-6-19)23(31)30(2)3)29-18-25(13-15-32-16-14-25)21-9-11-22(26)12-10-21;/h5-12H,4,13-18H2,1-3H3,(H2,27,28,29);1H.
What are the key properties of 4-[[[ethylamino-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[ethylamino-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 568.48 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111874210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).