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

C14H19IN4O2 — CID 111078858

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/Cc2nc(C)c(C)o2)c1.I
InChIInChI=1S/C14H18N4O2.HI/c1-9-10(2)20-13(17-9)8-16-14(15)18-11-5-4-6-12(7-11)19-3;/h4-7H,8H2,1-3H3,(H3,15,16,18);1H
InChIKeyKSCSFCAVZXLBAG-UHFFFAOYSA-N
MW402.24 g/mol
LogP2.84
Rot. Bonds4

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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111078858) has the molecular formula C14H19IN4O2 and a molecular weight of 402.24 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
PubChem CID111078858
Molecular FormulaC14H19IN4O2
Molecular Weight402.24 g/mol
Exact Mass402.06
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/Cc2nc(C)c(C)o2)c1.I
InChIInChI=1S/C14H18N4O2.HI/c1-9-10(2)20-13(17-9)8-16-14(15)18-11-5-4-6-12(7-11)19-3;/h4-7H,8H2,1-3H3,(H3,15,16,18);1H
InChIKeyKSCSFCAVZXLBAG-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

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(3-methoxyphenyl)guanidine
CID 119120487
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111806731
1-(3-methoxyphenyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111809385
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111815004
2-[(6-methoxynaphthalen-2-yl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111039050
2-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)guanidine
CID 111025676
1-(3-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111063263
2-[[2-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111053898
1-(3-methoxyphenyl)-2-[[3-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111075946
2-[[3-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111053993
2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111822384
2-[(4-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111597475

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (CID 111078858) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is COc1cccc(N/C(N)=N/Cc2nc(C)c(C)o2)c1.I.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is KSCSFCAVZXLBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2.HI/c1-9-10(2)20-13(17-9)8-16-14(15)18-11-5-4-6-12(7-11)19-3;/h4-7H,8H2,1-3H3,(H3,15,16,18);1H.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111078858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).