2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1-phenylguanidine;hydroiodide

C18H20IN3O2 — CID 110930508

IUPAC2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1-phenylguanidine;hydroiodide
SMILESC#CCOc1cc(C/N=C(\N)Nc2ccccc2)ccc1OC.I
InChIInChI=1S/C18H19N3O2.HI/c1-3-11-23-17-12-14(9-10-16(17)22-2)13-20-18(19)21-15-7-5-4-6-8-15;/h1,4-10,12H,11,13H2,2H3,(H3,19,20,21);1H
InChIKeyCQSWJCNBEWNHGD-UHFFFAOYSA-N
MW437.28 g/mol
LogP3.25
Rot. Bonds6

About 2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1-phenylguanidine;hydroiodide

2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1-phenylguanidine;hydroiodide (PubChem CID 110930508) has the molecular formula C18H20IN3O2 and a molecular weight of 437.28 g/mol. Its IUPAC name is 2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1-phenylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1-phenylguanidine;hydroiodide
PubChem CID110930508
Molecular FormulaC18H20IN3O2
Molecular Weight437.28 g/mol
Exact Mass437.06
IUPAC Name2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1-phenylguanidine;hydroiodide
SMILESC#CCOc1cc(C/N=C(\N)Nc2ccccc2)ccc1OC.I
InChIInChI=1S/C18H19N3O2.HI/c1-3-11-23-17-12-14(9-10-16(17)22-2)13-20-18(19)21-15-7-5-4-6-8-15;/h1,4-10,12H,11,13H2,2H3,(H3,19,20,21);1H
InChIKeyCQSWJCNBEWNHGD-UHFFFAOYSA-N
XLogP3.25
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.28
LogP ≤ 53.25
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide
CID 111096728
1-butan-2-yl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine
CID 110930511
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111809159
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111809128
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-phenylguanidine
CID 111105561
1-(3-methoxyphenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111032679
N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111096768
2-[[4-(2-methoxyphenoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide
CID 111117542
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111809135
1-(3,4-dimethylphenyl)-2-[(3-ethoxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111809081
1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982132
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)guanidine
CID 111809136

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1-phenylguanidine;hydroiodide?
The IUPAC name of 2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1-phenylguanidine;hydroiodide (CID 110930508) is 2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1-phenylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1-phenylguanidine;hydroiodide?
The canonical SMILES for 2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1-phenylguanidine;hydroiodide is C#CCOc1cc(C/N=C(\N)Nc2ccccc2)ccc1OC.I.
What is the InChIKey of 2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1-phenylguanidine;hydroiodide?
The InChIKey is CQSWJCNBEWNHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2.HI/c1-3-11-23-17-12-14(9-10-16(17)22-2)13-20-18(19)21-15-7-5-4-6-8-15;/h1,4-10,12H,11,13H2,2H3,(H3,19,20,21);1H.
What are the key properties of 2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1-phenylguanidine;hydroiodide?
2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1-phenylguanidine;hydroiodide has a molecular weight of 437.28 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1-phenylguanidine;hydroiodide is sourced from PubChem (CID 110930508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).