2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C20H31IN4O — CID 111585830

IUPAC2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cc(C(C)C)no1)NCC(C)(C)c1ccccc1C.I
InChIInChI=1S/C20H30N4O.HI/c1-14(2)18-11-16(25-24-18)12-22-19(21-6)23-13-20(4,5)17-10-8-7-9-15(17)3;/h7-11,14H,12-13H2,1-6H3,(H2,21,22,23);1H
InChIKeyNBSKAQJFQMADGE-UHFFFAOYSA-N
MW470.40 g/mol
LogP4.37
Rot. Bonds6

About 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111585830) has the molecular formula C20H31IN4O and a molecular weight of 470.40 g/mol. Its IUPAC name is 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111585830
Molecular FormulaC20H31IN4O
Molecular Weight470.40 g/mol
Exact Mass470.15
IUPAC Name2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cc(C(C)C)no1)NCC(C)(C)c1ccccc1C.I
InChIInChI=1S/C20H30N4O.HI/c1-14(2)18-11-16(25-24-18)12-22-19(21-6)23-13-20(4,5)17-10-8-7-9-15(17)3;/h7-11,14H,12-13H2,1-6H3,(H2,21,22,23);1H
InChIKeyNBSKAQJFQMADGE-UHFFFAOYSA-N
XLogP4.37
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 54.37
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

1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585157
1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586032
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585879
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111584017
2-methyl-1-(3-phenoxypropyl)-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585220
2-methyl-1-(2-phenylbutyl)-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584114
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587400
2-methyl-1-pentyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587256
2-methyl-1-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587557
2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586788
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584707
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585523

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111585830) is 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cc(C(C)C)no1)NCC(C)(C)c1ccccc1C.I.
What is the InChIKey of 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is NBSKAQJFQMADGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O.HI/c1-14(2)18-11-16(25-24-18)12-22-19(21-6)23-13-20(4,5)17-10-8-7-9-15(17)3;/h7-11,14H,12-13H2,1-6H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 470.40 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111585830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).