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

C17H31IN4O2 — CID 109431434

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC1(C)CCCCC1O.I
InChIInChI=1S/C17H30N4O2.HI/c1-5-18-16(19-10-15-21-12(2)13(3)23-15)20-11-17(4)9-7-6-8-14(17)22;/h14,22H,5-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyMOLWKTTXPBEATJ-UHFFFAOYSA-N
MW450.37 g/mol
LogP2.91
Rot. Bonds5

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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 109431434) has the molecular formula C17H31IN4O2 and a molecular weight of 450.37 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID109431434
Molecular FormulaC17H31IN4O2
Molecular Weight450.37 g/mol
Exact Mass450.15
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC1(C)CCCCC1O.I
InChIInChI=1S/C17H30N4O2.HI/c1-5-18-16(19-10-15-21-12(2)13(3)23-15)20-11-17(4)9-7-6-8-14(17)22;/h14,22H,5-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyMOLWKTTXPBEATJ-UHFFFAOYSA-N
XLogP2.91
TPSA82.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 52.91
H-Bond Donors ≤ 53
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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-ethylcyclopentyl)methyl]guanidine;hydroiodide
CID 109430348
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine
CID 109432511
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
CID 109428612
1-(2-cyclohexylethyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111953360
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-propoxycyclohexyl)methyl]guanidine
CID 109428613
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine
CID 109430921
1-(4-cyclopentylbutyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111608931
1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111789750
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine;hydroiodide
CID 109430944
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138265
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111690088
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 109406435

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide (CID 109431434) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc(C)c(C)o1)NCC1(C)CCCCC1O.I.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is MOLWKTTXPBEATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2.HI/c1-5-18-16(19-10-15-21-12(2)13(3)23-15)20-11-17(4)9-7-6-8-14(17)22;/h14,22H,5-11H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 450.37 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 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-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109431434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).