1-(3,5-dimethylphenyl)-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide

C22H29IN4O2 — CID 111099877

IUPAC1-(3,5-dimethylphenyl)-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CC(C(=O)N2CCOCC2)c2ccccc2)c1.I
InChIInChI=1S/C22H28N4O2.HI/c1-16-12-17(2)14-19(13-16)25-22(23)24-15-20(18-6-4-3-5-7-18)21(27)26-8-10-28-11-9-26;/h3-7,12-14,20H,8-11,15H2,1-2H3,(H3,23,24,25);1H
InChIKeyIJHZZVKIKIDDQI-UHFFFAOYSA-N
MW508.40 g/mol
LogP3.29
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide

1-(3,5-dimethylphenyl)-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide (PubChem CID 111099877) has the molecular formula C22H29IN4O2 and a molecular weight of 508.40 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
PubChem CID111099877
Molecular FormulaC22H29IN4O2
Molecular Weight508.40 g/mol
Exact Mass508.13
IUPAC Name1-(3,5-dimethylphenyl)-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CC(C(=O)N2CCOCC2)c2ccccc2)c1.I
InChIInChI=1S/C22H28N4O2.HI/c1-16-12-17(2)14-19(13-16)25-22(23)24-15-20(18-6-4-3-5-7-18)21(27)26-8-10-28-11-9-26;/h3-7,12-14,20H,8-11,15H2,1-2H3,(H3,23,24,25);1H
InChIKeyIJHZZVKIKIDDQI-UHFFFAOYSA-N
XLogP3.29
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.40
LogP ≤ 53.29
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-(3,4-dimethylphenyl)-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 111099881
2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111099907
2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-1-(4-propan-2-yloxyphenyl)guanidine
CID 111099914
1-[(2S)-1-methoxypropan-2-yl]-2-[(2S)-3-morpholin-4-yl-3-oxo-2-phenylpropyl]guanidine
CID 95761569
1,1-diethyl-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 111099883
1,1,3,3-tetramethyl-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine
CID 111099902
3-methyl-N'-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111099903
1-(3,5-dimethylphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111033224
2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine
CID 110925404
1-(3,5-dimethylphenyl)-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111027009
1-(3-methylphenyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111054791
(2S)-1-morpholin-4-yl-2-phenylbutan-1-one
CID 670056

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide (CID 111099877) is 1-(3,5-dimethylphenyl)-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide is Cc1cc(C)cc(N/C(N)=N/CC(C(=O)N2CCOCC2)c2ccccc2)c1.I.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is IJHZZVKIKIDDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2.HI/c1-16-12-17(2)14-19(13-16)25-22(23)24-15-20(18-6-4-3-5-7-18)21(27)26-8-10-28-11-9-26;/h3-7,12-14,20H,8-11,15H2,1-2H3,(H3,23,24,25);1H.
What are the key properties of 1-(3,5-dimethylphenyl)-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide?
1-(3,5-dimethylphenyl)-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 508.40 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111099877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).