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

C20H30N6O — CID 111954717

IUPAC1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnn1C)NCC1CCN(c2cccc(OC)c2)C1
InChIInChI=1S/C20H30N6O/c1-4-21-20(23-14-18-8-10-24-25(18)2)22-13-16-9-11-26(15-16)17-6-5-7-19(12-17)27-3/h5-8,10,12,16H,4,9,11,13-15H2,1-3H3,(H2,21,22,23)
InChIKeyIUDQEAPOIIHBHB-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.01
Rot. Bonds7

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

1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine (PubChem CID 111954717) has the molecular formula C20H30N6O and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
PubChem CID111954717
Molecular FormulaC20H30N6O
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC Name1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnn1C)NCC1CCN(c2cccc(OC)c2)C1
InChIInChI=1S/C20H30N6O/c1-4-21-20(23-14-18-8-10-24-25(18)2)22-13-16-9-11-26(15-16)17-6-5-7-19(12-17)27-3/h5-8,10,12,16H,4,9,11,13-15H2,1-3H3,(H2,21,22,23)
InChIKeyIUDQEAPOIIHBHB-UHFFFAOYSA-N
XLogP2.01
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.01
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'}

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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-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-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893241
1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939906
1-ethyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955764
1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956342
1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111313778
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-2-[(2-methylpyrazol-3-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111954580
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111953796

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine (CID 111954717) is 1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ccnn1C)NCC1CCN(c2cccc(OC)c2)C1.
What is the InChIKey of 1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
The InChIKey is IUDQEAPOIIHBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O/c1-4-21-20(23-14-18-8-10-24-25(18)2)22-13-16-9-11-26(15-16)17-6-5-7-19(12-17)27-3/h5-8,10,12,16H,4,9,11,13-15H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine has a molecular weight of 370.50 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111954717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).