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

C22H29F2IN4O — CID 111876724

IUPAC1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(F)c1)NCC(c1cccc(F)c1)N1CCOCC1.I
InChIInChI=1S/C22H28F2N4O.HI/c1-2-25-22(26-15-17-5-3-7-19(23)13-17)27-16-21(28-9-11-29-12-10-28)18-6-4-8-20(24)14-18;/h3-8,13-14,21H,2,9-12,15-16H2,1H3,(H2,25,26,27);1H
InChIKeyMRLIGHKFLUCJRQ-UHFFFAOYSA-N
MW530.40 g/mol
LogP3.71
Rot. Bonds7

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

1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (PubChem CID 111876724) has the molecular formula C22H29F2IN4O and a molecular weight of 530.40 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
PubChem CID111876724
Molecular FormulaC22H29F2IN4O
Molecular Weight530.40 g/mol
Exact Mass530.14
IUPAC Name1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(F)c1)NCC(c1cccc(F)c1)N1CCOCC1.I
InChIInChI=1S/C22H28F2N4O.HI/c1-2-25-22(26-15-17-5-3-7-19(23)13-17)27-16-21(28-9-11-29-12-10-28)18-6-4-8-20(24)14-18;/h3-8,13-14,21H,2,9-12,15-16H2,1H3,(H2,25,26,27);1H
InChIKeyMRLIGHKFLUCJRQ-UHFFFAOYSA-N
XLogP3.71
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.40
LogP ≤ 53.71
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-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111312998
1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216744
1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675108
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 111784170
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111311787
2-benzyl-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine
CID 110953926
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111312227
1-ethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111901348
1-cyclopropyl-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 110988194
1-butan-2-yl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 110943878
4-[[[ethylamino-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111311969
1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111259389

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (CID 111876724) is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(F)c1)NCC(c1cccc(F)c1)N1CCOCC1.I.
What is the InChIKey of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The InChIKey is MRLIGHKFLUCJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O.HI/c1-2-25-22(26-15-17-5-3-7-19(23)13-17)27-16-21(28-9-11-29-12-10-28)18-6-4-8-20(24)14-18;/h3-8,13-14,21H,2,9-12,15-16H2,1H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide has a molecular weight of 530.40 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111876724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).