1-[(2,4-dimethoxyphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide

C18H31IN4O2 — CID 111878200

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCC(CN/C(=N\C)NCc2ccc(OC)cc2OC)C1.I
InChIInChI=1S/C18H30N4O2.HI/c1-5-22-9-8-14(13-22)11-20-18(19-2)21-12-15-6-7-16(23-3)10-17(15)24-4;/h6-7,10,14H,5,8-9,11-13H2,1-4H3,(H2,19,20,21);1H
InChIKeySXWRHUWMIHMJOZ-UHFFFAOYSA-N
MW462.38 g/mol
LogP2.33
Rot. Bonds7

About 1-[(2,4-dimethoxyphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide

1-[(2,4-dimethoxyphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111878200) has the molecular formula C18H31IN4O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111878200
Molecular FormulaC18H31IN4O2
Molecular Weight462.38 g/mol
Exact Mass462.15
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCC(CN/C(=N\C)NCc2ccc(OC)cc2OC)C1.I
InChIInChI=1S/C18H30N4O2.HI/c1-5-22-9-8-14(13-22)11-20-18(19-2)21-12-15-6-7-16(23-3)10-17(15)24-4;/h6-7,10,14H,5,8-9,11-13H2,1-4H3,(H2,19,20,21);1H
InChIKeySXWRHUWMIHMJOZ-UHFFFAOYSA-N
XLogP2.33
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 52.33
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-dimethylphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 111938321
1-[(1-ethylpiperidin-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249876
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679669
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111878796
1-[(2-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111217398
N-[[1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine
CID 63363167
1-(cyclopropylmethyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 111867320
1-benzyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 110954008
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641492
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387431
1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377286
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111217419

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide (CID 111878200) is 1-[(2,4-dimethoxyphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide is CCN1CCC(CN/C(=N\C)NCc2ccc(OC)cc2OC)C1.I.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is SXWRHUWMIHMJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2.HI/c1-5-22-9-8-14(13-22)11-20-18(19-2)21-12-15-6-7-16(23-3)10-17(15)24-4;/h6-7,10,14H,5,8-9,11-13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
1-[(2,4-dimethoxyphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 462.38 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111878200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).