1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine

C21H27FN4O2 — CID 111925547

IUPAC1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1F)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C21H27FN4O2/c1-23-21(24-13-15-6-4-5-7-20(15)22)25-16-8-9-26(14-16)17-10-18(27-2)12-19(11-17)28-3/h4-7,10-12,16H,8-9,13-14H2,1-3H3,(H2,23,24,25)
InChIKeyQYJZEZXBVVLMKV-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.79
Rot. Bonds6

About 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine (PubChem CID 111925547) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
PubChem CID111925547
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1F)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C21H27FN4O2/c1-23-21(24-13-15-6-4-5-7-20(15)22)25-16-8-9-26(14-16)17-10-18(27-2)12-19(11-17)28-3/h4-7,10-12,16H,8-9,13-14H2,1-3H3,(H2,23,24,25)
InChIKeyQYJZEZXBVVLMKV-UHFFFAOYSA-N
XLogP2.79
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111925387
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109388636
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111924552
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111925574
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]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111924951
1-[(4-bromophenyl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111978572
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111925418
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine
CID 111925273
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909699
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 109387211
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine
CID 111925025

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine (CID 111925547) is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine is C/N=C(\NCc1ccccc1F)NC1CCN(c2cc(OC)cc(OC)c2)C1.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
The InChIKey is QYJZEZXBVVLMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-23-21(24-13-15-6-4-5-7-20(15)22)25-16-8-9-26(14-16)17-10-18(27-2)12-19(11-17)28-3/h4-7,10-12,16H,8-9,13-14H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine has a molecular weight of 386.47 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111925547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).