1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C19H31IN4O3S — CID 111141892

IUPAC1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(CN2CCOC(C)C2)c1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C19H30N4O3S.HI/c1-15-12-23(7-8-26-15)13-17-5-3-4-16(10-17)11-21-19(20-2)22-18-6-9-27(24,25)14-18;/h3-5,10,15,18H,6-9,11-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyCMZVMSMUDRKDKB-UHFFFAOYSA-N
MW522.45 g/mol
LogP1.38
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111141892) has the molecular formula C19H31IN4O3S and a molecular weight of 522.45 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111141892
Molecular FormulaC19H31IN4O3S
Molecular Weight522.45 g/mol
Exact Mass522.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(CN2CCOC(C)C2)c1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C19H30N4O3S.HI/c1-15-12-23(7-8-26-15)13-17-5-3-4-16(10-17)11-21-19(20-2)22-18-6-9-27(24,25)14-18;/h3-5,10,15,18H,6-9,11-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyCMZVMSMUDRKDKB-UHFFFAOYSA-N
XLogP1.38
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.45
LogP ≤ 51.38
H-Bond Donors ≤ 52
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

2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(3-methylphenyl)methyl]guanidine
CID 111900889
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111140810
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111141784
2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111082865
2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-pentylguanidine
CID 111129365
1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141742
1-(3-methoxypropyl)-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110973660
N,N-dimethyl-4-[[[N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111874701
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 111854550
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 111957681
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111230642
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111623179

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111141892) is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1cccc(CN2CCOC(C)C2)c1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is CMZVMSMUDRKDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3S.HI/c1-15-12-23(7-8-26-15)13-17-5-3-4-16(10-17)11-21-19(20-2)22-18-6-9-27(24,25)14-18;/h3-5,10,15,18H,6-9,11-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 522.45 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111141892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).