1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

C20H29IN4OS — CID 111939906

IUPAC1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCC1CCN(c2cccc(OC)c2)C1.I
InChIInChI=1S/C20H28N4OS.HI/c1-3-21-20(23-13-17-8-10-26-15-17)22-12-16-7-9-24(14-16)18-5-4-6-19(11-18)25-2;/h4-6,8,10-11,15-16H,3,7,9,12-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyNFCWSBGVCOFKEL-UHFFFAOYSA-N
MW500.45 g/mol
LogP3.96
Rot. Bonds7

About 1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111939906) has the molecular formula C20H29IN4OS and a molecular weight of 500.45 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111939906
Molecular FormulaC20H29IN4OS
Molecular Weight500.45 g/mol
Exact Mass500.11
IUPAC Name1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCC1CCN(c2cccc(OC)c2)C1.I
InChIInChI=1S/C20H28N4OS.HI/c1-3-21-20(23-13-17-8-10-26-15-17)22-12-16-7-9-24(14-16)18-5-4-6-19(11-18)25-2;/h4-6,8,10-11,15-16H,3,7,9,12-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyNFCWSBGVCOFKEL-UHFFFAOYSA-N
XLogP3.96
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 53.96
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-methoxyphenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111215988
1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893241
1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954717
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111865636
2-[[ethylamino-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365930
1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587586
1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377010
1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111900694
1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587587
1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111313778
1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940771
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111007826

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111939906) is 1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccsc1)NCC1CCN(c2cccc(OC)c2)C1.I.
What is the InChIKey of 1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is NFCWSBGVCOFKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS.HI/c1-3-21-20(23-13-17-8-10-26-15-17)22-12-16-7-9-24(14-16)18-5-4-6-19(11-18)25-2;/h4-6,8,10-11,15-16H,3,7,9,12-14H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 500.45 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111939906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).