2-[(4-morpholin-4-ylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

C21H29IN4O — CID 111063127

IUPAC2-[(4-morpholin-4-ylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/Cc2ccc(N3CCOCC3)cc2)c1.I
InChIInChI=1S/C21H28N4O.HI/c1-16(2)18-4-3-5-19(14-18)24-21(22)23-15-17-6-8-20(9-7-17)25-10-12-26-13-11-25;/h3-9,14,16H,10-13,15H2,1-2H3,(H3,22,23,24);1H
InChIKeyJICLIDVBNSARBK-UHFFFAOYSA-N
MW480.39 g/mol
LogP4.19
Rot. Bonds5

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

2-[(4-morpholin-4-ylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (PubChem CID 111063127) has the molecular formula C21H29IN4O and a molecular weight of 480.39 g/mol. Its IUPAC name is 2-[(4-morpholin-4-ylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-morpholin-4-ylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
PubChem CID111063127
Molecular FormulaC21H29IN4O
Molecular Weight480.39 g/mol
Exact Mass480.14
IUPAC Name2-[(4-morpholin-4-ylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/Cc2ccc(N3CCOCC3)cc2)c1.I
InChIInChI=1S/C21H28N4O.HI/c1-16(2)18-4-3-5-19(14-18)24-21(22)23-15-17-6-8-20(9-7-17)25-10-12-26-13-11-25;/h3-9,14,16H,10-13,15H2,1-2H3,(H3,22,23,24);1H
InChIKeyJICLIDVBNSARBK-UHFFFAOYSA-N
XLogP4.19
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 54.19
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-(3-ethylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111063114
1-(3-methoxyphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111063059
2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 110029129
2-[(4-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111025993
2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111080480
1-(4-butan-2-ylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111063065
2-(4-methyl-2-morpholin-4-ylpentyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111041525
2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111027042
2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111028105
2-[(4-morpholin-4-ylphenyl)methyl]-1-propan-2-ylguanidine
CID 111063094
2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111046293
2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111099907

Frequently Asked Questions

What is the IUPAC name of 2-[(4-morpholin-4-ylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-morpholin-4-ylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (CID 111063127) is 2-[(4-morpholin-4-ylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-morpholin-4-ylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-morpholin-4-ylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is CC(C)c1cccc(N/C(N)=N/Cc2ccc(N3CCOCC3)cc2)c1.I.
What is the InChIKey of 2-[(4-morpholin-4-ylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The InChIKey is JICLIDVBNSARBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.HI/c1-16(2)18-4-3-5-19(14-18)24-21(22)23-15-17-6-8-20(9-7-17)25-10-12-26-13-11-25;/h3-9,14,16H,10-13,15H2,1-2H3,(H3,22,23,24);1H.
What are the key properties of 2-[(4-morpholin-4-ylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
2-[(4-morpholin-4-ylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide has a molecular weight of 480.39 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-morpholin-4-ylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111063127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).