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

C22H35IN4O — CID 111208928

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)cc1)NCCC1=CCCCC1.I
InChIInChI=1S/C22H34N4O.HI/c1-2-23-22(24-13-12-19-6-4-3-5-7-19)25-18-20-8-10-21(11-9-20)26-14-16-27-17-15-26;/h6,8-11H,2-5,7,12-18H2,1H3,(H2,23,24,25);1H
InChIKeyMBGAIQOPTQISQY-UHFFFAOYSA-N
MW498.45 g/mol
LogP4.09
Rot. Bonds7

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

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111208928) has the molecular formula C22H35IN4O and a molecular weight of 498.45 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID111208928
Molecular FormulaC22H35IN4O
Molecular Weight498.45 g/mol
Exact Mass498.19
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)cc1)NCCC1=CCCCC1.I
InChIInChI=1S/C22H34N4O.HI/c1-2-23-22(24-13-12-19-6-4-3-5-7-19)25-18-20-8-10-21(11-9-20)26-14-16-27-17-15-26;/h6,8-11H,2-5,7,12-18H2,1H3,(H2,23,24,25);1H
InChIKeyMBGAIQOPTQISQY-UHFFFAOYSA-N
XLogP4.09
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 54.09
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134132
1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415088
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111209034
1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-pentylguanidine
CID 111128383
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111169237
2-[(4-cyanophenyl)methyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine
CID 111208438
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111209238
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111208838
1-ethyl-3-(2-methoxyethyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 110940548
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111214130
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111209329
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111589010

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (CID 111208928) is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCOCC2)cc1)NCCC1=CCCCC1.I.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is MBGAIQOPTQISQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O.HI/c1-2-23-22(24-13-12-19-6-4-3-5-7-19)25-18-20-8-10-21(11-9-20)26-14-16-27-17-15-26;/h6,8-11H,2-5,7,12-18H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 498.45 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111208928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).