1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine

C25H32N6O — CID 111322752

IUPAC1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(-n2cccn2)cc1)NCC(c1ccccc1OC)N1CCCC1
InChIInChI=1S/C25H32N6O/c1-26-25(27-18-20-10-12-21(13-11-20)31-17-7-14-29-31)28-19-23(30-15-5-6-16-30)22-8-3-4-9-24(22)32-2/h3-4,7-14,17,23H,5-6,15-16,18-19H2,1-2H3,(H2,26,27,28)
InChIKeyTWQFKDMKQXYXTN-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.38
Rot. Bonds8

About 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine

1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine (PubChem CID 111322752) has the molecular formula C25H32N6O and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
PubChem CID111322752
Molecular FormulaC25H32N6O
Molecular Weight432.57 g/mol
Exact Mass432.26
IUPAC Name1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(-n2cccn2)cc1)NCC(c1ccccc1OC)N1CCCC1
InChIInChI=1S/C25H32N6O/c1-26-25(27-18-20-10-12-21(13-11-20)31-17-7-14-29-31)28-19-23(30-15-5-6-16-30)22-8-3-4-9-24(22)32-2/h3-4,7-14,17,23H,5-6,15-16,18-19H2,1-2H3,(H2,26,27,28)
InChIKeyTWQFKDMKQXYXTN-UHFFFAOYSA-N
XLogP3.38
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.38
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'}

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Related Compounds

1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111183305
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111322343
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111323000
1-[(2-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111216472
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 111775034
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322863
1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939738
1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111322690
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111323035
1-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111322954
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111322378
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111322923

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine (CID 111322752) is 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine is C/N=C(\NCc1ccc(-n2cccn2)cc1)NCC(c1ccccc1OC)N1CCCC1.
What is the InChIKey of 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine?
The InChIKey is TWQFKDMKQXYXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O/c1-26-25(27-18-20-10-12-21(13-11-20)31-17-7-14-29-31)28-19-23(30-15-5-6-16-30)22-8-3-4-9-24(22)32-2/h3-4,7-14,17,23H,5-6,15-16,18-19H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine?
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine has a molecular weight of 432.57 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine is sourced from PubChem (CID 111322752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).