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

C18H27IN4O4 — CID 111792492

IUPAC2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1cc(C(C)C)no1)Nc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C18H26N4O4.HI/c1-11(2)14-9-13(26-22-14)10-20-18(19-3)21-12-7-15(23-4)17(25-6)16(8-12)24-5;/h7-9,11H,10H2,1-6H3,(H2,19,20,21);1H
InChIKeySMXUOICAVSNDGO-UHFFFAOYSA-N
MW490.34 g/mol
LogP3.63
Rot. Bonds7

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

2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide (PubChem CID 111792492) has the molecular formula C18H27IN4O4 and a molecular weight of 490.34 g/mol. Its IUPAC name is 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
PubChem CID111792492
Molecular FormulaC18H27IN4O4
Molecular Weight490.34 g/mol
Exact Mass490.11
IUPAC Name2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1cc(C(C)C)no1)Nc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C18H26N4O4.HI/c1-11(2)14-9-13(26-22-14)10-20-18(19-3)21-12-7-15(23-4)17(25-6)16(8-12)24-5;/h7-9,11H,10H2,1-6H3,(H2,19,20,21);1H
InChIKeySMXUOICAVSNDGO-UHFFFAOYSA-N
XLogP3.63
TPSA90.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.34
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585141
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586522
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584111
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111584017
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585589
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587546
1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585654
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585520
2-methyl-1-pentyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587256
1-(5-methoxypentyl)-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586323
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111586038
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584707

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide (CID 111792492) is 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide is C/N=C(\NCc1cc(C(C)C)no1)Nc1cc(OC)c(OC)c(OC)c1.I.
What is the InChIKey of 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The InChIKey is SMXUOICAVSNDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4.HI/c1-11(2)14-9-13(26-22-14)10-20-18(19-3)21-12-7-15(23-4)17(25-6)16(8-12)24-5;/h7-9,11H,10H2,1-6H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 490.34 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111792492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).