1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine

C21H30N4OS — CID 111893241

IUPAC1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1sccc1C)NCC1CCN(c2cccc(OC)c2)C1
InChIInChI=1S/C21H30N4OS/c1-4-22-21(24-14-20-16(2)9-11-27-20)23-13-17-8-10-25(15-17)18-6-5-7-19(12-18)26-3/h5-7,9,11-12,17H,4,8,10,13-15H2,1-3H3,(H2,22,23,24)
InChIKeyMHSYDQWBTHSUEB-UHFFFAOYSA-N
MW386.57 g/mol
LogP3.65
Rot. Bonds7

About 1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine

1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111893241) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
PubChem CID111893241
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC Name1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1sccc1C)NCC1CCN(c2cccc(OC)c2)C1
InChIInChI=1S/C21H30N4OS/c1-4-22-21(24-14-20-16(2)9-11-27-20)23-13-17-8-10-25(15-17)18-6-5-7-19(12-18)26-3/h5-7,9,11-12,17H,4,8,10,13-15H2,1-3H3,(H2,22,23,24)
InChIKeyMHSYDQWBTHSUEB-UHFFFAOYSA-N
XLogP3.65
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.65
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'}

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Related Compounds

1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939906
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-[(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
CID 111587587
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-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111313778
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111259381
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111893703
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111893443
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910347

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine (CID 111893241) is 1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine is CCN/C(=N\Cc1sccc1C)NCC1CCN(c2cccc(OC)c2)C1.
What is the InChIKey of 1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is MHSYDQWBTHSUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-4-22-21(24-14-20-16(2)9-11-27-20)23-13-17-8-10-25(15-17)18-6-5-7-19(12-18)26-3/h5-7,9,11-12,17H,4,8,10,13-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine?
1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 386.57 g/mol, XLogP of 3.65, 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-[(3-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111893241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).