1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide

C18H24IN3O3 — CID 111043601

IUPAC1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC(OC)c2ccccc2)cc1OC.I
InChIInChI=1S/C18H23N3O3.HI/c1-22-15-10-9-14(11-16(15)23-2)21-18(19)20-12-17(24-3)13-7-5-4-6-8-13;/h4-11,17H,12H2,1-3H3,(H3,19,20,21);1H
InChIKeyXCQRPOMGGQKNBI-UHFFFAOYSA-N
MW457.31 g/mol
LogP3.44
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide

1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide (PubChem CID 111043601) has the molecular formula C18H24IN3O3 and a molecular weight of 457.31 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
PubChem CID111043601
Molecular FormulaC18H24IN3O3
Molecular Weight457.31 g/mol
Exact Mass457.09
IUPAC Name1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC(OC)c2ccccc2)cc1OC.I
InChIInChI=1S/C18H23N3O3.HI/c1-22-15-10-9-14(11-16(15)23-2)21-18(19)20-12-17(24-3)13-7-5-4-6-8-13;/h4-11,17H,12H2,1-3H3,(H3,19,20,21);1H
InChIKeyXCQRPOMGGQKNBI-UHFFFAOYSA-N
XLogP3.44
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 53.44
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

2-(2-methoxy-2-phenylethyl)-1-phenylguanidine
CID 110918046
2-(2-methoxy-2-phenylethyl)-1-(4-methylphenyl)guanidine;hydroiodide
CID 111043587
2-(2-methoxy-2-phenylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111043614
1-(3,4-dimethoxyphenyl)-2-(2-phenoxypropyl)guanidine
CID 111801526
2-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine
CID 111757672
methyl 3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111097462
1-(3,4-dimethoxyphenyl)-2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]guanidine
CID 111028912
1-(3,4-dimethoxyphenyl)-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111029939
1-(3,4-dimethoxyphenyl)-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111062865
1-(3,4-dimethoxyphenyl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine
CID 111803947
1-(3,4-dimethoxyphenyl)-2-[2-(2-methylphenoxy)propyl]guanidine
CID 111820760
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111060913

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide (CID 111043601) is 1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/CC(OC)c2ccccc2)cc1OC.I.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide?
The InChIKey is XCQRPOMGGQKNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3.HI/c1-22-15-10-9-14(11-16(15)23-2)21-18(19)20-12-17(24-3)13-7-5-4-6-8-13;/h4-11,17H,12H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide?
1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide has a molecular weight of 457.31 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111043601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).