1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine

C21H32N6O2 — CID 111924509

IUPAC1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
SMILESC/N=C(\NCC(C)Cn1cccn1)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C21H32N6O2/c1-16(14-27-8-5-7-24-27)13-23-21(22-2)25-17-6-9-26(15-17)18-10-19(28-3)12-20(11-18)29-4/h5,7-8,10-12,16-17H,6,9,13-15H2,1-4H3,(H2,22,23,25)
InChIKeyFWHROKZXZNHMKO-UHFFFAOYSA-N
MW400.53 g/mol
LogP1.98
Rot. Bonds8

About 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111924509) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
PubChem CID111924509
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
SMILESC/N=C(\NCC(C)Cn1cccn1)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C21H32N6O2/c1-16(14-27-8-5-7-24-27)13-23-21(22-2)25-17-6-9-26(15-17)18-10-19(28-3)12-20(11-18)29-4/h5,7-8,10-12,16-17H,6,9,13-15H2,1-4H3,(H2,22,23,25)
InChIKeyFWHROKZXZNHMKO-UHFFFAOYSA-N
XLogP1.98
TPSA75.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 51.98
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

2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909754
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111925018
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111925577
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111924552
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111924765
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-(3,3-dimethylbutyl)-2-methylguanidine
CID 111925025
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]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111924739
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111925547
1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 111925288
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111925418

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine (CID 111924509) is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine is C/N=C(\NCC(C)Cn1cccn1)NC1CCN(c2cc(OC)cc(OC)c2)C1.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is FWHROKZXZNHMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2/c1-16(14-27-8-5-7-24-27)13-23-21(22-2)25-17-6-9-26(15-17)18-10-19(28-3)12-20(11-18)29-4/h5,7-8,10-12,16-17H,6,9,13-15H2,1-4H3,(H2,22,23,25).
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 400.53 g/mol, XLogP of 1.98, 8 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-methyl-3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111924509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).