1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

C20H33IN4O3 — CID 111093598

IUPAC1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESC=CCc1cc(CN/C(=N/C)NCCN2CCOCC2)cc(OC)c1OC.I
InChIInChI=1S/C20H32N4O3.HI/c1-5-6-17-13-16(14-18(25-3)19(17)26-4)15-23-20(21-2)22-7-8-24-9-11-27-12-10-24;/h5,13-14H,1,6-12,15H2,2-4H3,(H2,21,22,23);1H
InChIKeyRCNRCZTVHGJLBQ-UHFFFAOYSA-N
MW504.41 g/mol
LogP2.05
Rot. Bonds9

About 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (PubChem CID 111093598) has the molecular formula C20H33IN4O3 and a molecular weight of 504.41 g/mol. Its IUPAC name is 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
PubChem CID111093598
Molecular FormulaC20H33IN4O3
Molecular Weight504.41 g/mol
Exact Mass504.16
IUPAC Name1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESC=CCc1cc(CN/C(=N/C)NCCN2CCOCC2)cc(OC)c1OC.I
InChIInChI=1S/C20H32N4O3.HI/c1-5-6-17-13-16(14-18(25-3)19(17)26-4)15-23-20(21-2)22-7-8-24-9-11-27-12-10-24;/h5,13-14H,1,6-12,15H2,2-4H3,(H2,21,22,23);1H
InChIKeyRCNRCZTVHGJLBQ-UHFFFAOYSA-N
XLogP2.05
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 52.05
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227752
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394063
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111894235
1-benzyl-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine
CID 110953464
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111217482
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259512
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111606888
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111531750
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415268
2-methyl-1-(2-methyl-3-morpholin-4-ylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111839390
2-methyl-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376987
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377967

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (CID 111093598) is 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is C=CCc1cc(CN/C(=N/C)NCCN2CCOCC2)cc(OC)c1OC.I.
What is the InChIKey of 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The InChIKey is RCNRCZTVHGJLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3.HI/c1-5-6-17-13-16(14-18(25-3)19(17)26-4)15-23-20(21-2)22-7-8-24-9-11-27-12-10-24;/h5,13-14H,1,6-12,15H2,2-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide has a molecular weight of 504.41 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111093598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).