1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

C24H32FIN4O — CID 111638725

IUPAC1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)cc1)NCC1(c2cccc(F)c2)CC1.I
InChIInChI=1S/C24H31FN4O.HI/c1-2-26-23(28-18-24(10-11-24)20-4-3-5-21(25)16-20)27-17-19-6-8-22(9-7-19)29-12-14-30-15-13-29;/h3-9,16H,2,10-15,17-18H2,1H3,(H2,26,27,28);1H
InChIKeyQSLJOXWWRMTYEL-UHFFFAOYSA-N
MW538.45 g/mol
LogP4.07
Rot. Bonds7

About 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111638725) has the molecular formula C24H32FIN4O and a molecular weight of 538.45 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID111638725
Molecular FormulaC24H32FIN4O
Molecular Weight538.45 g/mol
Exact Mass538.16
IUPAC Name1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)cc1)NCC1(c2cccc(F)c2)CC1.I
InChIInChI=1S/C24H31FN4O.HI/c1-2-26-23(28-18-24(10-11-24)20-4-3-5-21(25)16-20)27-17-19-6-8-22(9-7-19)29-12-14-30-15-13-29;/h3-9,16H,2,10-15,17-18H2,1H3,(H2,26,27,28);1H
InChIKeyQSLJOXWWRMTYEL-UHFFFAOYSA-N
XLogP4.07
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.45
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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

1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine
CID 111638724
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111638706
1-ethyl-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893044
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111230903
N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide;hydroiodide
CID 111638687
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111638220
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111638918
N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide
CID 111638688
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111638664
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111639443
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111639195
3-[[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]-N-propylbenzamide
CID 111638286

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (CID 111638725) is 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCOCC2)cc1)NCC1(c2cccc(F)c2)CC1.I.
What is the InChIKey of 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is QSLJOXWWRMTYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O.HI/c1-2-26-23(28-18-24(10-11-24)20-4-3-5-21(25)16-20)27-17-19-6-8-22(9-7-19)29-12-14-30-15-13-29;/h3-9,16H,2,10-15,17-18H2,1H3,(H2,26,27,28);1H.
What are the key properties of 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 538.45 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111638725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).