1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide

C22H33IN4O2S — CID 111299216

IUPAC1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC(c1ccc(C)o1)N1CCOCC1)N(C)Cc1ccc(SC)cc1.I
InChIInChI=1S/C22H32N4O2S.HI/c1-17-5-10-21(28-17)20(26-11-13-27-14-12-26)15-24-22(23-2)25(3)16-18-6-8-19(29-4)9-7-18;/h5-10,20H,11-16H2,1-4H3,(H,23,24);1H
InChIKeyDIAIOEDUUPKPTP-UHFFFAOYSA-N
MW544.50 g/mol
LogP4.01
Rot. Bonds7

About 1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide

1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111299216) has the molecular formula C22H33IN4O2S and a molecular weight of 544.50 g/mol. Its IUPAC name is 1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
PubChem CID111299216
Molecular FormulaC22H33IN4O2S
Molecular Weight544.50 g/mol
Exact Mass544.14
IUPAC Name1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC(c1ccc(C)o1)N1CCOCC1)N(C)Cc1ccc(SC)cc1.I
InChIInChI=1S/C22H32N4O2S.HI/c1-17-5-10-21(28-17)20(26-11-13-27-14-12-26)15-24-22(23-2)25(3)16-18-6-8-19(29-4)9-7-18;/h5-10,20H,11-16H2,1-4H3,(H,23,24);1H
InChIKeyDIAIOEDUUPKPTP-UHFFFAOYSA-N
XLogP4.01
TPSA53.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.50
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111288276
1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299413
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111272980
1-(2-ethylbutyl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111890832
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111181346
1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111299306
2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134062
2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935140
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111287088
2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421197
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111381037
1-cyclobutyl-1-methyl-3-[(2R)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]urea
CID 97071225

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide (CID 111299216) is 1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCC(c1ccc(C)o1)N1CCOCC1)N(C)Cc1ccc(SC)cc1.I.
What is the InChIKey of 1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is DIAIOEDUUPKPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S.HI/c1-17-5-10-21(28-17)20(26-11-13-27-14-12-26)15-24-22(23-2)25(3)16-18-6-8-19(29-4)9-7-18;/h5-10,20H,11-16H2,1-4H3,(H,23,24);1H.
What are the key properties of 1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 544.50 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111299216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).