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

C23H31FN4O2 — CID 111795345

IUPAC1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(O)c(F)c1)NCC(c1ccc(OC)cc1)N1CCCC1
InChIInChI=1S/C23H31FN4O2/c1-3-25-23(26-15-17-6-11-22(29)20(24)14-17)27-16-21(28-12-4-5-13-28)18-7-9-19(30-2)10-8-18/h6-11,14,21,29H,3-5,12-13,15-16H2,1-2H3,(H2,25,26,27)
InChIKeyCXHKJBQIIKZVQD-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.43
Rot. Bonds8

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

1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine (PubChem CID 111795345) has the molecular formula C23H31FN4O2 and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
PubChem CID111795345
Molecular FormulaC23H31FN4O2
Molecular Weight414.53 g/mol
Exact Mass414.24
IUPAC Name1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(O)c(F)c1)NCC(c1ccc(OC)cc1)N1CCCC1
InChIInChI=1S/C23H31FN4O2/c1-3-25-23(26-15-17-6-11-22(29)20(24)14-17)27-16-21(28-12-4-5-13-28)18-7-9-19(30-2)10-8-18/h6-11,14,21,29H,3-5,12-13,15-16H2,1-2H3,(H2,25,26,27)
InChIKeyCXHKJBQIIKZVQD-UHFFFAOYSA-N
XLogP3.43
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.43
H-Bond Donors ≤ 53
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-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111795332
1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine
CID 111292087
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111791405
1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111292053
1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111967406
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111309558
1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111309025
5-[[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908418
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111347021
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111201360
1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111291669
1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326411

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine (CID 111795345) is 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine is CCN/C(=N\Cc1ccc(O)c(F)c1)NCC(c1ccc(OC)cc1)N1CCCC1.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine?
The InChIKey is CXHKJBQIIKZVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O2/c1-3-25-23(26-15-17-6-11-22(29)20(24)14-17)27-16-21(28-12-4-5-13-28)18-7-9-19(30-2)10-8-18/h6-11,14,21,29H,3-5,12-13,15-16H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine?
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine has a molecular weight of 414.53 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine is sourced from PubChem (CID 111795345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).