2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide

C18H31IN4O3S — CID 111938058

IUPAC2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1C)NCCS(=O)(=O)N1CCOCC1.I
InChIInChI=1S/C18H30N4O3S.HI/c1-4-19-18(21-14-17-6-5-15(2)13-16(17)3)20-7-12-26(23,24)22-8-10-25-11-9-22;/h5-6,13H,4,7-12,14H2,1-3H3,(H2,19,20,21);1H
InChIKeySCTOIPSHEKCQSP-UHFFFAOYSA-N
MW510.44 g/mol
LogP1.64
Rot. Bonds7

About 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide

2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide (PubChem CID 111938058) has the molecular formula C18H31IN4O3S and a molecular weight of 510.44 g/mol. Its IUPAC name is 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
PubChem CID111938058
Molecular FormulaC18H31IN4O3S
Molecular Weight510.44 g/mol
Exact Mass510.12
IUPAC Name2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1C)NCCS(=O)(=O)N1CCOCC1.I
InChIInChI=1S/C18H30N4O3S.HI/c1-4-19-18(21-14-17-6-5-15(2)13-16(17)3)20-7-12-26(23,24)22-8-10-25-11-9-22;/h5-6,13H,4,7-12,14H2,1-3H3,(H2,19,20,21);1H
InChIKeySCTOIPSHEKCQSP-UHFFFAOYSA-N
XLogP1.64
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.44
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-2-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111360244
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine
CID 111175737
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111225204
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 111937778
2-butyl-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111152361
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111938458
2-[(2,4-dimethylphenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111938610
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111938459
1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972978
2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111790405
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine
CID 111937577
1-ethyl-3-(2-ethylsulfonylethyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375760

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide (CID 111938058) is 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)cc1C)NCCS(=O)(=O)N1CCOCC1.I.
What is the InChIKey of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is SCTOIPSHEKCQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3S.HI/c1-4-19-18(21-14-17-6-5-15(2)13-16(17)3)20-7-12-26(23,24)22-8-10-25-11-9-22;/h5-6,13H,4,7-12,14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 510.44 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111938058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).