1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide

C23H33IN4O3 — CID 111925402

IUPAC1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)c(C)c1)NC1CCN(c2cc(OC)cc(OC)c2)C1.I
InChIInChI=1S/C23H32N4O3.HI/c1-16-10-17(6-7-22(16)30-5)14-25-23(24-2)26-18-8-9-27(15-18)19-11-20(28-3)13-21(12-19)29-4;/h6-7,10-13,18H,8-9,14-15H2,1-5H3,(H2,24,25,26);1H
InChIKeyIJFFSQKTCHECMW-UHFFFAOYSA-N
MW540.45 g/mol
LogP3.58
Rot. Bonds7

About 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111925402) has the molecular formula C23H33IN4O3 and a molecular weight of 540.45 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111925402
Molecular FormulaC23H33IN4O3
Molecular Weight540.45 g/mol
Exact Mass540.16
IUPAC Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)c(C)c1)NC1CCN(c2cc(OC)cc(OC)c2)C1.I
InChIInChI=1S/C23H32N4O3.HI/c1-16-10-17(6-7-22(16)30-5)14-25-23(24-2)26-18-8-9-27(15-18)19-11-20(28-3)13-21(12-19)29-4;/h6-7,10-13,18H,8-9,14-15H2,1-5H3,(H2,24,25,26);1H
InChIKeyIJFFSQKTCHECMW-UHFFFAOYSA-N
XLogP3.58
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.45
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-bromophenyl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111978572
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109388667
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111924951
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111924552
1-[(6-chloro-3-pyridinyl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 111925510
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111925074
methyl N-[4-[[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111925528
methyl 2-methoxy-5-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111923680
3-[[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111925108
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]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111925018
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111924480

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111925402) is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(OC)c(C)c1)NC1CCN(c2cc(OC)cc(OC)c2)C1.I.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is IJFFSQKTCHECMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3.HI/c1-16-10-17(6-7-22(16)30-5)14-25-23(24-2)26-18-8-9-27(15-18)19-11-20(28-3)13-21(12-19)29-4;/h6-7,10-13,18H,8-9,14-15H2,1-5H3,(H2,24,25,26);1H.
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 540.45 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111925402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).