1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide

C24H38IN5O — CID 111624473

IUPAC1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1c(C)nn(-c2ccccc2)c1C)NCC1CCCOC1C(C)(C)C.I
InChIInChI=1S/C24H37N5O.HI/c1-17-21(18(2)29(28-17)20-12-8-7-9-13-20)16-27-23(25-6)26-15-19-11-10-14-30-22(19)24(3,4)5;/h7-9,12-13,19,22H,10-11,14-16H2,1-6H3,(H2,25,26,27);1H
InChIKeyWQRJENVURFADTC-UHFFFAOYSA-N
MW539.51 g/mol
LogP4.61
Rot. Bonds5

About 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide

1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111624473) has the molecular formula C24H38IN5O and a molecular weight of 539.51 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111624473
Molecular FormulaC24H38IN5O
Molecular Weight539.51 g/mol
Exact Mass539.21
IUPAC Name1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1c(C)nn(-c2ccccc2)c1C)NCC1CCCOC1C(C)(C)C.I
InChIInChI=1S/C24H37N5O.HI/c1-17-21(18(2)29(28-17)20-12-8-7-9-13-20)16-27-23(25-6)26-15-19-11-10-14-30-22(19)24(3,4)5;/h7-9,12-13,19,22H,10-11,14-16H2,1-6H3,(H2,25,26,27);1H
InChIKeyWQRJENVURFADTC-UHFFFAOYSA-N
XLogP4.61
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.51
LogP ≤ 54.61
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-tert-butyloxan-3-yl)methyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylguanidine
CID 119141335
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111623983
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine
CID 111949639
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369633
2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111623231
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111624440
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553874
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111624073
1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111623835
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111623272
4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide
CID 111624257
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111624399

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide (CID 111624473) is 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1c(C)nn(-c2ccccc2)c1C)NCC1CCCOC1C(C)(C)C.I.
What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is WQRJENVURFADTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O.HI/c1-17-21(18(2)29(28-17)20-12-8-7-9-13-20)16-27-23(25-6)26-15-19-11-10-14-30-22(19)24(3,4)5;/h7-9,12-13,19,22H,10-11,14-16H2,1-6H3,(H2,25,26,27);1H.
What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide?
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 539.51 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111624473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).