1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine

C19H28N6O2 — CID 111924727

IUPAC1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
SMILESC/N=C(\NCCn1ccnc1)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C19H28N6O2/c1-20-19(22-6-9-24-8-5-21-14-24)23-15-4-7-25(13-15)16-10-17(26-2)12-18(11-16)27-3/h5,8,10-12,14-15H,4,6-7,9,13H2,1-3H3,(H2,20,22,23)
InChIKeyKMISALTWWUCIAF-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.34
Rot. Bonds7

About 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine (PubChem CID 111924727) has the molecular formula C19H28N6O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
PubChem CID111924727
Molecular FormulaC19H28N6O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
SMILESC/N=C(\NCCn1ccnc1)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C19H28N6O2/c1-20-19(22-6-9-24-8-5-21-14-24)23-15-4-7-25(13-15)16-10-17(26-2)12-18(11-16)27-3/h5,8,10-12,14-15H,4,6-7,9,13H2,1-3H3,(H2,20,22,23)
InChIKeyKMISALTWWUCIAF-UHFFFAOYSA-N
XLogP1.34
TPSA75.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.34
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-(2-imidazol-1-ylethyl)guanidine
CID 111924989
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine
CID 111925025
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111925665
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]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111925097
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111925527
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 111924774
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111925035
N-[2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111925431
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111925034
N-[2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111925430

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine (CID 111924727) is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine is C/N=C(\NCCn1ccnc1)NC1CCN(c2cc(OC)cc(OC)c2)C1.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine?
The InChIKey is KMISALTWWUCIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2/c1-20-19(22-6-9-24-8-5-21-14-24)23-15-4-7-25(13-15)16-10-17(26-2)12-18(11-16)27-3/h5,8,10-12,14-15H,4,6-7,9,13H2,1-3H3,(H2,20,22,23).
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine?
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine has a molecular weight of 372.47 g/mol, XLogP of 1.34, 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]-3-(2-imidazol-1-ylethyl)-2-methylguanidine is sourced from PubChem (CID 111924727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).