1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide

C19H31IN4O4S — CID 111925636

IUPAC1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1CCS(=O)(=O)C1)NC1CCN(c2cc(OC)cc(OC)c2)C1.I
InChIInChI=1S/C19H30N4O4S.HI/c1-20-19(21-11-14-5-7-28(24,25)13-14)22-15-4-6-23(12-15)16-8-17(26-2)10-18(9-16)27-3;/h8-10,14-15H,4-7,11-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyRJLDUKYNWOFTJW-UHFFFAOYSA-N
MW538.45 g/mol
LogP1.50
Rot. Bonds6

About 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111925636) has the molecular formula C19H31IN4O4S and a molecular weight of 538.45 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111925636
Molecular FormulaC19H31IN4O4S
Molecular Weight538.45 g/mol
Exact Mass538.11
IUPAC Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1CCS(=O)(=O)C1)NC1CCN(c2cc(OC)cc(OC)c2)C1.I
InChIInChI=1S/C19H30N4O4S.HI/c1-20-19(21-11-14-5-7-28(24,25)13-14)22-15-4-6-23(12-15)16-8-17(26-2)10-18(9-16)27-3;/h8-10,14-15H,4-7,11-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyRJLDUKYNWOFTJW-UHFFFAOYSA-N
XLogP1.50
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.45
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111924552
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111925215
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111925278
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111925024
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine
CID 111921183
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine
CID 111925025
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine
CID 111922697
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111925034
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111925035
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 111924774
1-[(4-bromophenyl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111978572
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141402

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide (CID 111925636) is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCC1CCS(=O)(=O)C1)NC1CCN(c2cc(OC)cc(OC)c2)C1.I.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is RJLDUKYNWOFTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4S.HI/c1-20-19(21-11-14-5-7-28(24,25)13-14)22-15-4-6-23(12-15)16-8-17(26-2)10-18(9-16)27-3;/h8-10,14-15H,4-7,11-13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide?
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 538.45 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111925636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).