2-methyl-1-[2-methyl-2-(1-phenylethylamino)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

C24H32IN5O — CID 111980654

IUPAC2-methyl-1-[2-methyl-2-(1-phenylethylamino)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1coc(-c2ccccc2)n1)NCC(C)(C)NC(C)c1ccccc1.I
InChIInChI=1S/C24H31N5O.HI/c1-18(19-11-7-5-8-12-19)29-24(2,3)17-27-23(25-4)26-15-21-16-30-22(28-21)20-13-9-6-10-14-20;/h5-14,16,18,29H,15,17H2,1-4H3,(H2,25,26,27);1H
InChIKeyCZAFXOADSMJTNV-UHFFFAOYSA-N
MW533.46 g/mol
LogP4.75
Rot. Bonds8

About 2-methyl-1-[2-methyl-2-(1-phenylethylamino)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

2-methyl-1-[2-methyl-2-(1-phenylethylamino)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111980654) has the molecular formula C24H32IN5O and a molecular weight of 533.46 g/mol. Its IUPAC name is 2-methyl-1-[2-methyl-2-(1-phenylethylamino)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-methyl-2-(1-phenylethylamino)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111980654
Molecular FormulaC24H32IN5O
Molecular Weight533.46 g/mol
Exact Mass533.17
IUPAC Name2-methyl-1-[2-methyl-2-(1-phenylethylamino)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1coc(-c2ccccc2)n1)NCC(C)(C)NC(C)c1ccccc1.I
InChIInChI=1S/C24H31N5O.HI/c1-18(19-11-7-5-8-12-19)29-24(2,3)17-27-23(25-4)26-15-21-16-30-22(28-21)20-13-9-6-10-14-20;/h5-14,16,18,29H,15,17H2,1-4H3,(H2,25,26,27);1H
InChIKeyCZAFXOADSMJTNV-UHFFFAOYSA-N
XLogP4.75
TPSA74.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.46
LogP ≤ 54.75
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-methyl-1-(1-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111980457
1-ethyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552463
1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553085
2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 75425227
2-methyl-1-(4-methylpentyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552187
1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553064
1-[3-(diethylamino)propyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111551809
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552118
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111552389
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111981202
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553678
1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111980647

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-methyl-2-(1-phenylethylamino)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-methyl-2-(1-phenylethylamino)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111980654) is 2-methyl-1-[2-methyl-2-(1-phenylethylamino)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-methyl-2-(1-phenylethylamino)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-methyl-2-(1-phenylethylamino)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1coc(-c2ccccc2)n1)NCC(C)(C)NC(C)c1ccccc1.I.
What is the InChIKey of 2-methyl-1-[2-methyl-2-(1-phenylethylamino)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is CZAFXOADSMJTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O.HI/c1-18(19-11-7-5-8-12-19)29-24(2,3)17-27-23(25-4)26-15-21-16-30-22(28-21)20-13-9-6-10-14-20;/h5-14,16,18,29H,15,17H2,1-4H3,(H2,25,26,27);1H.
What are the key properties of 2-methyl-1-[2-methyl-2-(1-phenylethylamino)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[2-methyl-2-(1-phenylethylamino)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 533.46 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-methyl-2-(1-phenylethylamino)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111980654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).