2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide

C14H19IN4O2 — CID 119120488

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2c(C)noc2C)cc1.I
InChIInChI=1S/C14H18N4O2.HI/c1-9-13(10(2)20-18-9)8-16-14(15)17-11-4-6-12(19-3)7-5-11;/h4-7H,8H2,1-3H3,(H3,15,16,17);1H
InChIKeySQEFNTCOLUFJNY-UHFFFAOYSA-N
MW402.24 g/mol
LogP2.84
Rot. Bonds4

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (PubChem CID 119120488) has the molecular formula C14H19IN4O2 and a molecular weight of 402.24 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
PubChem CID119120488
Molecular FormulaC14H19IN4O2
Molecular Weight402.24 g/mol
Exact Mass402.06
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2c(C)noc2C)cc1.I
InChIInChI=1S/C14H18N4O2.HI/c1-9-13(10(2)20-18-9)8-16-14(15)17-11-4-6-12(19-3)7-5-11;/h4-7H,8H2,1-3H3,(H3,15,16,17);1H
InChIKeySQEFNTCOLUFJNY-UHFFFAOYSA-N
XLogP2.84
TPSA85.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 52.84
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

1-(3,4-dimethoxyphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 119120502
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(3-methoxyphenyl)guanidine
CID 119120487
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-phenylguanidine
CID 78989909
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111806731
1-(3,4-dimethoxyphenyl)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]guanidine;hydroiodide
CID 111806681
1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111817423
1-(4-methoxyphenyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111813657
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111814923
2-benzyl-1-(4-methoxyphenyl)guanidine
CID 100672982
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-propan-2-ylguanidine;hydroiodide
CID 119120494
2-[(4-chloro-3-methylphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 110032873

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (CID 119120488) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/Cc2c(C)noc2C)cc1.I.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is SQEFNTCOLUFJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2.HI/c1-9-13(10(2)20-18-9)8-16-14(15)17-11-4-6-12(19-3)7-5-11;/h4-7H,8H2,1-3H3,(H3,15,16,17);1H.
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 402.24 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 119120488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).