1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide

C21H34IN5O — CID 111010574

IUPAC1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC(c1ccccc1)N(CC)CC.I
InChIInChI=1S/C21H33N5O.HI/c1-6-22-21(24-15-20-25-16(4)17(5)27-20)23-14-19(26(7-2)8-3)18-12-10-9-11-13-18;/h9-13,19H,6-8,14-15H2,1-5H3,(H2,22,23,24);1H
InChIKeyBQCSERQOGNQIED-UHFFFAOYSA-N
MW499.44 g/mol
LogP4.05
Rot. Bonds9

About 1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide

1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111010574) has the molecular formula C21H34IN5O and a molecular weight of 499.44 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111010574
Molecular FormulaC21H34IN5O
Molecular Weight499.44 g/mol
Exact Mass499.18
IUPAC Name1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC(c1ccccc1)N(CC)CC.I
InChIInChI=1S/C21H33N5O.HI/c1-6-22-21(24-15-20-25-16(4)17(5)27-20)23-14-19(26(7-2)8-3)18-12-10-9-11-13-18;/h9-13,19H,6-8,14-15H2,1-5H3,(H2,22,23,24);1H
InChIKeyBQCSERQOGNQIED-UHFFFAOYSA-N
XLogP4.05
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 54.05
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

1-[2-(dimethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109429953
1-[2-(diethylamino)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109432488
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109431524
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(2-hydroxy-3-phenylpropyl)guanidine
CID 109430483
1-(2-anilino-3-methylbutyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109431944
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 109429776
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111659715
1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine
CID 111964105
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109431547
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-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704165
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172196

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide (CID 111010574) is 1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1nc(C)c(C)o1)NCC(c1ccccc1)N(CC)CC.I.
What is the InChIKey of 1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is BQCSERQOGNQIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O.HI/c1-6-22-21(24-15-20-25-16(4)17(5)27-20)23-14-19(26(7-2)8-3)18-12-10-9-11-13-18;/h9-13,19H,6-8,14-15H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 499.44 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111010574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).