N-ethyl-4-[[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]methyl]benzamide;hydroiodide

C23H32FIN4O — CID 111625559

IUPACN-ethyl-4-[[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCNC(=O)c1ccc(C/N=C(\NCC)NCC(C)(C)c2cccc(F)c2)cc1.I
InChIInChI=1S/C23H31FN4O.HI/c1-5-25-21(29)18-12-10-17(11-13-18)15-27-22(26-6-2)28-16-23(3,4)19-8-7-9-20(24)14-19;/h7-14H,5-6,15-16H2,1-4H3,(H,25,29)(H2,26,27,28);1H
InChIKeyNIUFRXAQMNJFTR-UHFFFAOYSA-N
MW526.44 g/mol
LogP4.23
Rot. Bonds8

About N-ethyl-4-[[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]methyl]benzamide;hydroiodide

N-ethyl-4-[[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111625559) has the molecular formula C23H32FIN4O and a molecular weight of 526.44 g/mol. Its IUPAC name is N-ethyl-4-[[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-[[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111625559
Molecular FormulaC23H32FIN4O
Molecular Weight526.44 g/mol
Exact Mass526.16
IUPAC NameN-ethyl-4-[[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCNC(=O)c1ccc(C/N=C(\NCC)NCC(C)(C)c2cccc(F)c2)cc1.I
InChIInChI=1S/C23H31FN4O.HI/c1-5-25-21(29)18-12-10-17(11-13-18)15-27-22(26-6-2)28-16-23(3,4)19-8-7-9-20(24)14-19;/h7-14H,5-6,15-16H2,1-4H3,(H,25,29)(H2,26,27,28);1H
InChIKeyNIUFRXAQMNJFTR-UHFFFAOYSA-N
XLogP4.23
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.44
LogP ≤ 54.23
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-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
CID 111624728
N-ethyl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111396552
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111625259
3-[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111625033
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
CID 111624990
1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111625301
1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-(furan-2-ylmethyl)guanidine
CID 111625564
1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111625302
1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111987444
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-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111625118
4-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]-N-methylbenzamide
CID 109417576

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-ethyl-4-[[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]methyl]benzamide;hydroiodide (CID 111625559) is N-ethyl-4-[[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-[[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-ethyl-4-[[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]methyl]benzamide;hydroiodide is CCNC(=O)c1ccc(C/N=C(\NCC)NCC(C)(C)c2cccc(F)c2)cc1.I.
What is the InChIKey of N-ethyl-4-[[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is NIUFRXAQMNJFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O.HI/c1-5-25-21(29)18-12-10-17(11-13-18)15-27-22(26-6-2)28-16-23(3,4)19-8-7-9-20(24)14-19;/h7-14H,5-6,15-16H2,1-4H3,(H,25,29)(H2,26,27,28);1H.
What are the key properties of N-ethyl-4-[[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]methyl]benzamide;hydroiodide?
N-ethyl-4-[[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 526.44 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111625559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).