1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine

C22H29FN4O — CID 111325972

IUPAC1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
SMILESC/N=C(/NCc1ccc(OC)c(F)c1)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C22H29FN4O/c1-24-22(25-15-17-10-11-21(28-2)19(23)14-17)26-16-20(27-12-6-7-13-27)18-8-4-3-5-9-18/h3-5,8-11,14,20H,6-7,12-13,15-16H2,1-2H3,(H2,24,25,26)
InChIKeyCSUTWPNVWQQKPA-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.34
Rot. Bonds7

About 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine

1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine (PubChem CID 111325972) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
PubChem CID111325972
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
SMILESC/N=C(/NCc1ccc(OC)c(F)c1)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C22H29FN4O/c1-24-22(25-15-17-10-11-21(28-2)19(23)14-17)26-16-20(27-12-6-7-13-27)18-8-4-3-5-9-18/h3-5,8-11,14,20H,6-7,12-13,15-16H2,1-2H3,(H2,24,25,26)
InChIKeyCSUTWPNVWQQKPA-UHFFFAOYSA-N
XLogP3.34
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.34
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

1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111785024
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111249600
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342612
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342613
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325863
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322863
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283797
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326851
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111007930
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111179473
1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111183305
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111291994

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine (CID 111325972) is 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine is C/N=C(/NCc1ccc(OC)c(F)c1)NCC(c1ccccc1)N1CCCC1.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The InChIKey is CSUTWPNVWQQKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O/c1-24-22(25-15-17-10-11-21(28-2)19(23)14-17)26-16-20(27-12-6-7-13-27)18-8-4-3-5-9-18/h3-5,8-11,14,20H,6-7,12-13,15-16H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine has a molecular weight of 384.50 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine is sourced from PubChem (CID 111325972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).