1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

C23H31F2IN4O2 — CID 111291994

IUPAC1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(OC(F)F)c1)NCC(c1ccc(OC)cc1)N1CCCC1.I
InChIInChI=1S/C23H30F2N4O2.HI/c1-26-23(27-15-17-6-5-7-20(14-17)31-22(24)25)28-16-21(29-12-3-4-13-29)18-8-10-19(30-2)11-9-18;/h5-11,14,21-22H,3-4,12-13,15-16H2,1-2H3,(H2,26,27,28);1H
InChIKeyYDCVERZEVHUSAT-UHFFFAOYSA-N
MW560.43 g/mol
LogP4.42
Rot. Bonds9

About 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111291994) has the molecular formula C23H31F2IN4O2 and a molecular weight of 560.43 g/mol. Its IUPAC name is 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
PubChem CID111291994
Molecular FormulaC23H31F2IN4O2
Molecular Weight560.43 g/mol
Exact Mass560.15
IUPAC Name1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(OC(F)F)c1)NCC(c1ccc(OC)cc1)N1CCCC1.I
InChIInChI=1S/C23H30F2N4O2.HI/c1-26-23(27-15-17-6-5-7-20(14-17)31-22(24)25)28-16-21(29-12-3-4-13-29)18-8-10-19(30-2)11-9-18;/h5-11,14,21-22H,3-4,12-13,15-16H2,1-2H3,(H2,26,27,28);1H
InChIKeyYDCVERZEVHUSAT-UHFFFAOYSA-N
XLogP4.42
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.43
LogP ≤ 54.42
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(3-methoxyphenyl)methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111249600
1-[[3-(methoxymethyl)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111308704
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111312449
1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111346573
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111309671
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111291607
N-[3-[[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111346692
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111795437
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111250729
4-[[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111308742
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111291390
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111967382

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 111291994) is 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1cccc(OC(F)F)c1)NCC(c1ccc(OC)cc1)N1CCCC1.I.
What is the InChIKey of 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The InChIKey is YDCVERZEVHUSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O2.HI/c1-26-23(27-15-17-6-5-7-20(14-17)31-22(24)25)28-16-21(29-12-3-4-13-29)18-8-10-19(30-2)11-9-18;/h5-11,14,21-22H,3-4,12-13,15-16H2,1-2H3,(H2,26,27,28);1H.
What are the key properties of 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 560.43 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111291994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).