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

C19H33IN4O3 — CID 111202073

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(OC)c1)NCC1CCCN1CCOC.I
InChIInChI=1S/C19H32N4O3.HI/c1-20-19(22-14-16-6-5-9-23(16)10-11-24-2)21-13-15-7-8-17(25-3)18(12-15)26-4;/h7-8,12,16H,5-6,9-11,13-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyRYOPSTZPXAKTHM-UHFFFAOYSA-N
MW492.40 g/mol
LogP2.10
Rot. Bonds9

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

1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111202073) has the molecular formula C19H33IN4O3 and a molecular weight of 492.40 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111202073
Molecular FormulaC19H33IN4O3
Molecular Weight492.40 g/mol
Exact Mass492.16
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(OC)c1)NCC1CCCN1CCOC.I
InChIInChI=1S/C19H32N4O3.HI/c1-20-19(22-14-16-6-5-9-23(16)10-11-24-2)21-13-15-7-8-17(25-3)18(12-15)26-4;/h7-8,12,16H,5-6,9-11,13-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyRYOPSTZPXAKTHM-UHFFFAOYSA-N
XLogP2.10
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 52.10
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-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244755
1-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111847207
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111261614
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111261058
1-[(2,4-dimethylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111938789
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359186
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111708794
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1-ethylpiperidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111763078
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111564024
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134605
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975800
1-[2-(3,5-dimethylphenyl)ethyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111648640

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide (CID 111202073) is 1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc(OC)c(OC)c1)NCC1CCCN1CCOC.I.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is RYOPSTZPXAKTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3.HI/c1-20-19(22-14-16-6-5-9-23(16)10-11-24-2)21-13-15-7-8-17(25-3)18(12-15)26-4;/h7-8,12,16H,5-6,9-11,13-14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide?
1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 492.40 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111202073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).