1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide

C22H30IN3O2 — CID 111856199

IUPAC1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESCCOc1ccc(CN/C(=N/C)NCC2(c3ccccc3)CC2)cc1OC.I
InChIInChI=1S/C22H29N3O2.HI/c1-4-27-19-11-10-17(14-20(19)26-3)15-24-21(23-2)25-16-22(12-13-22)18-8-6-5-7-9-18;/h5-11,14H,4,12-13,15-16H2,1-3H3,(H2,23,24,25);1H
InChIKeyGDQAJMGUMWQXEK-UHFFFAOYSA-N
MW495.41 g/mol
LogP4.11
Rot. Bonds8

About 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide

1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide (PubChem CID 111856199) has the molecular formula C22H30IN3O2 and a molecular weight of 495.41 g/mol. Its IUPAC name is 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
PubChem CID111856199
Molecular FormulaC22H30IN3O2
Molecular Weight495.41 g/mol
Exact Mass495.14
IUPAC Name1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESCCOc1ccc(CN/C(=N/C)NCC2(c3ccccc3)CC2)cc1OC.I
InChIInChI=1S/C22H29N3O2.HI/c1-4-27-19-11-10-17(14-20(19)26-3)15-24-21(23-2)25-16-22(12-13-22)18-8-6-5-7-9-18;/h5-11,14H,4,12-13,15-16H2,1-3H3,(H2,23,24,25);1H
InChIKeyGDQAJMGUMWQXEK-UHFFFAOYSA-N
XLogP4.11
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.41
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-chlorophenyl)cyclopropyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111640457
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856762
1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111201156
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856320
1-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111857054
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881593
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557790
1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111200288
1-benzyl-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 110952136
1-butyl-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111152158
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111203066
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine
CID 111638996

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide (CID 111856199) is 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide is CCOc1ccc(CN/C(=N/C)NCC2(c3ccccc3)CC2)cc1OC.I.
What is the InChIKey of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The InChIKey is GDQAJMGUMWQXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2.HI/c1-4-27-19-11-10-17(14-20(19)26-3)15-24-21(23-2)25-16-22(12-13-22)18-8-6-5-7-9-18;/h5-11,14H,4,12-13,15-16H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide has a molecular weight of 495.41 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111856199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).