1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine

C20H30N6O2 — CID 111925527

IUPAC1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1cnn(C)c1)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C20H30N6O2/c1-21-20(22-7-5-15-12-23-25(2)13-15)24-16-6-8-26(14-16)17-9-18(27-3)11-19(10-17)28-4/h9-13,16H,5-8,14H2,1-4H3,(H2,21,22,24)
InChIKeyDVASOTFGFCQHEJ-UHFFFAOYSA-N
MW386.50 g/mol
LogP1.42
Rot. Bonds7

About 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine (PubChem CID 111925527) has the molecular formula C20H30N6O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
PubChem CID111925527
Molecular FormulaC20H30N6O2
Molecular Weight386.50 g/mol
Exact Mass386.24
IUPAC Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1cnn(C)c1)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C20H30N6O2/c1-21-20(22-7-5-15-12-23-25(2)13-15)24-16-6-8-26(14-16)17-9-18(27-3)11-19(10-17)28-4/h9-13,16H,5-8,14H2,1-4H3,(H2,21,22,24)
InChIKeyDVASOTFGFCQHEJ-UHFFFAOYSA-N
XLogP1.42
TPSA75.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.42
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'}

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Related Compounds

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111924654
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111925097
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111924728
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine
CID 111925025
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111921094
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111924552
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111925024
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111925387
2-methyl-1-[2-(1-phenylpyrazol-4-yl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111911067
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 111924727
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[3-[4-(dimethylamino)phenyl]propyl]-2-methylguanidine
CID 111925375
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111925035

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine (CID 111925527) is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine is C/N=C(\NCCc1cnn(C)c1)NC1CCN(c2cc(OC)cc(OC)c2)C1.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is DVASOTFGFCQHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2/c1-21-20(22-7-5-15-12-23-25(2)13-15)24-16-6-8-26(14-16)17-9-18(27-3)11-19(10-17)28-4/h9-13,16H,5-8,14H2,1-4H3,(H2,21,22,24).
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 386.50 g/mol, XLogP of 1.42, 7 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]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111925527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).