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

C19H29IN4O — CID 111172196

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C19H28N4O.HI/c1-5-20-19(21-13-18-23-15(3)16(4)24-18)22-14(2)11-12-17-9-7-6-8-10-17;/h6-10,14H,5,11-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyXXRPKDCSJNMMPM-UHFFFAOYSA-N
MW456.37 g/mol
LogP3.99
Rot. Bonds7

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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111172196) has the molecular formula C19H29IN4O and a molecular weight of 456.37 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
PubChem CID111172196
Molecular FormulaC19H29IN4O
Molecular Weight456.37 g/mol
Exact Mass456.14
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C19H28N4O.HI/c1-5-20-19(21-13-18-23-15(3)16(4)24-18)22-14(2)11-12-17-9-7-6-8-10-17;/h6-10,14H,5,11-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyXXRPKDCSJNMMPM-UHFFFAOYSA-N
XLogP3.99
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 53.99
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'}

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Related Compounds

2-benzyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 110952217
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(2-hydroxy-3-phenylpropyl)guanidine
CID 109430483
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 109430474
1-(2-anilino-3-methylbutyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109431944
1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111010574
5-[[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908184
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111170254
1-[2-(dimethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109429953
N-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111928557
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(2-hydroxy-2,3-diphenylpropyl)guanidine
CID 109428631
1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172534
1-[3-[benzyl(methyl)amino]propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109429317

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (CID 111172196) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is CCN/C(=N\Cc1nc(C)c(C)o1)NC(C)CCc1ccccc1.I.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is XXRPKDCSJNMMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O.HI/c1-5-20-19(21-13-18-23-15(3)16(4)24-18)22-14(2)11-12-17-9-7-6-8-10-17;/h6-10,14H,5,11-13H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 456.37 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111172196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).