1-cyclopropyl-1-methyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide

C17H23IN4O — CID 110030845

IUPAC1-cyclopropyl-1-methyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
SMILESCc1ccc(-c2nc(CC/N=C(\N)N(C)C3CC3)co2)cc1.I
InChIInChI=1S/C17H22N4O.HI/c1-12-3-5-13(6-4-12)16-20-14(11-22-16)9-10-19-17(18)21(2)15-7-8-15;/h3-6,11,15H,7-10H2,1-2H3,(H2,18,19);1H
InChIKeyRKVGEFWYQODTMB-UHFFFAOYSA-N
MW426.30 g/mol
LogP3.22
Rot. Bonds5

About 1-cyclopropyl-1-methyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide

1-cyclopropyl-1-methyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide (PubChem CID 110030845) has the molecular formula C17H23IN4O and a molecular weight of 426.30 g/mol. Its IUPAC name is 1-cyclopropyl-1-methyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-1-methyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
PubChem CID110030845
Molecular FormulaC17H23IN4O
Molecular Weight426.30 g/mol
Exact Mass426.09
IUPAC Name1-cyclopropyl-1-methyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
SMILESCc1ccc(-c2nc(CC/N=C(\N)N(C)C3CC3)co2)cc1.I
InChIInChI=1S/C17H22N4O.HI/c1-12-3-5-13(6-4-12)16-20-14(11-22-16)9-10-19-17(18)21(2)15-7-8-15;/h3-6,11,15H,7-10H2,1-2H3,(H2,18,19);1H
InChIKeyRKVGEFWYQODTMB-UHFFFAOYSA-N
XLogP3.22
TPSA67.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 53.22
H-Bond Donors ≤ 51
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

1-cyclopropyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-methylguanidine;hydroiodide
CID 110030887
1,1-diethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111095161
2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethanamine
CID 25324136
N-ethyl-4-methyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111210716
1-cyclopropyl-1-methyl-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110030768
ethyl 1-[N-ethyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157227
2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111095193
1-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018743
1-(4-methylphenyl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111813929
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590734
1-cyclopentyl-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111791017
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 109438016

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-methyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-1-methyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide (CID 110030845) is 1-cyclopropyl-1-methyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-1-methyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-1-methyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide is Cc1ccc(-c2nc(CC/N=C(\N)N(C)C3CC3)co2)cc1.I.
What is the InChIKey of 1-cyclopropyl-1-methyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide?
The InChIKey is RKVGEFWYQODTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O.HI/c1-12-3-5-13(6-4-12)16-20-14(11-22-16)9-10-19-17(18)21(2)15-7-8-15;/h3-6,11,15H,7-10H2,1-2H3,(H2,18,19);1H.
What are the key properties of 1-cyclopropyl-1-methyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide?
1-cyclopropyl-1-methyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide has a molecular weight of 426.30 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-methyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110030845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).