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

C20H31IN4O2 — CID 111514173

IUPAC1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCC(CC)c1cc(CN/C(=N\C)N(C)Cc2ccccc2OC)on1.I
InChIInChI=1S/C20H30N4O2.HI/c1-6-15(7-2)18-12-17(26-23-18)13-22-20(21-3)24(4)14-16-10-8-9-11-19(16)25-5;/h8-12,15H,6-7,13-14H2,1-5H3,(H,21,22);1H
InChIKeyKEYHRJDKTNWIEB-UHFFFAOYSA-N
MW486.40 g/mol
LogP4.41
Rot. Bonds8

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

1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111514173) has the molecular formula C20H31IN4O2 and a molecular weight of 486.40 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111514173
Molecular FormulaC20H31IN4O2
Molecular Weight486.40 g/mol
Exact Mass486.15
IUPAC Name1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCC(CC)c1cc(CN/C(=N\C)N(C)Cc2ccccc2OC)on1.I
InChIInChI=1S/C20H30N4O2.HI/c1-6-15(7-2)18-12-17(26-23-18)13-22-20(21-3)24(4)14-16-10-8-9-11-19(16)25-5;/h8-12,15H,6-7,13-14H2,1-5H3,(H,21,22);1H
InChIKeyKEYHRJDKTNWIEB-UHFFFAOYSA-N
XLogP4.41
TPSA62.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 54.41
H-Bond Donors ≤ 51
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-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675210
1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111517857
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111674869
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 109456015
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111674870
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111676420
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111281474
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 109456016
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111281475
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111674898
2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111674549
3-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111282612

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111514173) is 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is CCC(CC)c1cc(CN/C(=N\C)N(C)Cc2ccccc2OC)on1.I.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is KEYHRJDKTNWIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2.HI/c1-6-15(7-2)18-12-17(26-23-18)13-22-20(21-3)24(4)14-16-10-8-9-11-19(16)25-5;/h8-12,15H,6-7,13-14H2,1-5H3,(H,21,22);1H.
What are the key properties of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 486.40 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111514173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).