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

C23H33IN4O2 — CID 111216472

IUPAC1-[(2-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1OC)NCC(c1ccccc1OC)N1CCCC1.I
InChIInChI=1S/C23H32N4O2.HI/c1-24-23(25-16-18-10-4-6-12-21(18)28-2)26-17-20(27-14-8-9-15-27)19-11-5-7-13-22(19)29-3;/h4-7,10-13,20H,8-9,14-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyDPYJFMLVPYDOLO-UHFFFAOYSA-N
MW524.45 g/mol
LogP3.82
Rot. Bonds8

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

1-[(2-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111216472) has the molecular formula C23H33IN4O2 and a molecular weight of 524.45 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
PubChem CID111216472
Molecular FormulaC23H33IN4O2
Molecular Weight524.45 g/mol
Exact Mass524.16
IUPAC Name1-[(2-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1OC)NCC(c1ccccc1OC)N1CCCC1.I
InChIInChI=1S/C23H32N4O2.HI/c1-24-23(25-16-18-10-4-6-12-21(18)28-2)26-17-20(27-14-8-9-15-27)19-11-5-7-13-22(19)29-3;/h4-7,10-13,20H,8-9,14-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyDPYJFMLVPYDOLO-UHFFFAOYSA-N
XLogP3.82
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.45
LogP ≤ 53.82
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-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111322654
1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111183305
1-[(2-methoxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111216049
1-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322953
1-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111322954
1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939738
1-tert-butyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 110966240
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322863
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111322343
1-(2-ethoxyethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322523
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322625
1-(2-methoxy-2-methylpropyl)-3-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111605255

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 111216472) is 1-[(2-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccccc1OC)NCC(c1ccccc1OC)N1CCCC1.I.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The InChIKey is DPYJFMLVPYDOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2.HI/c1-24-23(25-16-18-10-4-6-12-21(18)28-2)26-17-20(27-14-8-9-15-27)19-11-5-7-13-22(19)29-3;/h4-7,10-13,20H,8-9,14-17H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-[(2-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?
1-[(2-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 524.45 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111216472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).