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

C19H30IN5O2 — CID 109429968

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(NCCOC)cc1)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C19H29N5O2.HI/c1-5-20-19(23-13-18-24-14(2)15(3)26-18)22-12-16-6-8-17(9-7-16)21-10-11-25-4;/h6-9,21H,5,10-13H2,1-4H3,(H2,20,22,23);1H
InChIKeyMQZKTKSMGPZIRW-UHFFFAOYSA-N
MW487.39 g/mol
LogP3.22
Rot. Bonds9

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

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109429968) has the molecular formula C19H30IN5O2 and a molecular weight of 487.39 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide
PubChem CID109429968
Molecular FormulaC19H30IN5O2
Molecular Weight487.39 g/mol
Exact Mass487.14
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(NCCOC)cc1)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C19H29N5O2.HI/c1-5-20-19(23-13-18-24-14(2)15(3)26-18)22-12-16-6-8-17(9-7-16)21-10-11-25-4;/h6-9,21H,5,10-13H2,1-4H3,(H2,20,22,23);1H
InChIKeyMQZKTKSMGPZIRW-UHFFFAOYSA-N
XLogP3.22
TPSA83.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine
CID 111593690
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 109429867
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109429918
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109432498
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111846753
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109428682
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 109428683
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 109428602
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine
CID 109428653
4-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873107
N-[4-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 109430013

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide (CID 109429968) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(NCCOC)cc1)NCc1nc(C)c(C)o1.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is MQZKTKSMGPZIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2.HI/c1-5-20-19(23-13-18-24-14(2)15(3)26-18)22-12-16-6-8-17(9-7-16)21-10-11-25-4;/h6-9,21H,5,10-13H2,1-4H3,(H2,20,22,23);1H.
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 487.39 g/mol, XLogP of 3.22, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109429968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).