1-[2-(4-ethylphenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C24H35IN4O — CID 111786284

IUPAC1-[2-(4-ethylphenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCc1ccc(CCN/C(=N\C)NCc2ccccc2CN2CCOCC2)cc1.I
InChIInChI=1S/C24H34N4O.HI/c1-3-20-8-10-21(11-9-20)12-13-26-24(25-2)27-18-22-6-4-5-7-23(22)19-28-14-16-29-17-15-28;/h4-11H,3,12-19H2,1-2H3,(H2,25,26,27);1H
InChIKeyAXBFXKFUCCLXRQ-UHFFFAOYSA-N
MW522.48 g/mol
LogP3.61
Rot. Bonds8

About 1-[2-(4-ethylphenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(4-ethylphenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111786284) has the molecular formula C24H35IN4O and a molecular weight of 522.48 g/mol. Its IUPAC name is 1-[2-(4-ethylphenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-ethylphenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111786284
Molecular FormulaC24H35IN4O
Molecular Weight522.48 g/mol
Exact Mass522.19
IUPAC Name1-[2-(4-ethylphenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCc1ccc(CCN/C(=N\C)NCc2ccccc2CN2CCOCC2)cc1.I
InChIInChI=1S/C24H34N4O.HI/c1-3-20-8-10-21(11-9-20)12-13-26-24(25-2)27-18-22-6-4-5-7-23(22)19-28-14-16-29-17-15-28;/h4-11H,3,12-19H2,1-2H3,(H2,25,26,27);1H
InChIKeyAXBFXKFUCCLXRQ-UHFFFAOYSA-N
XLogP3.61
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 53.61
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

2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine
CID 111227021
2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111839344
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111589190
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-naphthalen-1-ylethyl)guanidine
CID 111374493
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134770
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111375355
1-(2-ethoxyethyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374440
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111053511
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111208993
2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375015
1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111786330
1-(3-anilinopropyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374094

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylphenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-ethylphenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111786284) is 1-[2-(4-ethylphenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-ethylphenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-ethylphenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCc1ccc(CCN/C(=N\C)NCc2ccccc2CN2CCOCC2)cc1.I.
What is the InChIKey of 1-[2-(4-ethylphenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is AXBFXKFUCCLXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O.HI/c1-3-20-8-10-21(11-9-20)12-13-26-24(25-2)27-18-22-6-4-5-7-23(22)19-28-14-16-29-17-15-28;/h4-11H,3,12-19H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 1-[2-(4-ethylphenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(4-ethylphenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 522.48 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylphenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111786284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).