2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(2-methoxyphenyl)guanidine

C20H25ClN4O — CID 111094778

IUPAC2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(2-methoxyphenyl)guanidine
SMILESCOc1ccccc1N/C(N)=N/CC1CCN(c2cc(Cl)ccc2C)C1
InChIInChI=1S/C20H25ClN4O/c1-14-7-8-16(21)11-18(14)25-10-9-15(13-25)12-23-20(22)24-17-5-3-4-6-19(17)26-2/h3-8,11,15H,9-10,12-13H2,1-2H3,(H3,22,23,24)
InChIKeyGCBWKNLTPIFSMS-UHFFFAOYSA-N
MW372.90 g/mol
LogP3.91
Rot. Bonds5

About 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(2-methoxyphenyl)guanidine

2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(2-methoxyphenyl)guanidine (PubChem CID 111094778) has the molecular formula C20H25ClN4O and a molecular weight of 372.90 g/mol. Its IUPAC name is 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(2-methoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(2-methoxyphenyl)guanidine
PubChem CID111094778
Molecular FormulaC20H25ClN4O
Molecular Weight372.90 g/mol
Exact Mass372.17
IUPAC Name2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(2-methoxyphenyl)guanidine
SMILESCOc1ccccc1N/C(N)=N/CC1CCN(c2cc(Cl)ccc2C)C1
InChIInChI=1S/C20H25ClN4O/c1-14-7-8-16(21)11-18(14)25-10-9-15(13-25)12-23-20(22)24-17-5-3-4-6-19(17)26-2/h3-8,11,15H,9-10,12-13H2,1-2H3,(H3,22,23,24)
InChIKeyGCBWKNLTPIFSMS-UHFFFAOYSA-N
XLogP3.91
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-cyclohexylguanidine
CID 111094788
1-(2-methoxyphenyl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 75419855
2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111600049
1-(2,5-diethoxyphenyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111092638
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111094823
1-(2,5-dimethoxyphenyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111065745
2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111094808
2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941319
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-(2-methylprop-2-enyl)guanidine
CID 111094832
tert-butyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111062979
2-[(2,4-dichlorophenyl)methyl]-1-(2-methoxyphenyl)guanidine
CID 111024815
methyl 1-[N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255154

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(2-methoxyphenyl)guanidine?
The IUPAC name of 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(2-methoxyphenyl)guanidine (CID 111094778) is 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(2-methoxyphenyl)guanidine.
What is the SMILES notation for 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(2-methoxyphenyl)guanidine?
The canonical SMILES for 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(2-methoxyphenyl)guanidine is COc1ccccc1N/C(N)=N/CC1CCN(c2cc(Cl)ccc2C)C1.
What is the InChIKey of 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(2-methoxyphenyl)guanidine?
The InChIKey is GCBWKNLTPIFSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O/c1-14-7-8-16(21)11-18(14)25-10-9-15(13-25)12-23-20(22)24-17-5-3-4-6-19(17)26-2/h3-8,11,15H,9-10,12-13H2,1-2H3,(H3,22,23,24).
What are the key properties of 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(2-methoxyphenyl)guanidine?
2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(2-methoxyphenyl)guanidine has a molecular weight of 372.90 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(2-methoxyphenyl)guanidine is sourced from PubChem (CID 111094778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).