1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide

C20H38IN5O — CID 111593951

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCCN1CCCCC1C)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C20H37N5O.HI/c1-16-10-6-8-12-25(16)13-9-7-11-22-19(21-5)24-15-18-23-14-17(26-18)20(2,3)4;/h14,16H,6-13,15H2,1-5H3,(H2,21,22,24);1H
InChIKeyYRMCLECWTBYHQY-UHFFFAOYSA-N
MW491.46 g/mol
LogP3.91
Rot. Bonds7

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111593951) has the molecular formula C20H38IN5O and a molecular weight of 491.46 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
PubChem CID111593951
Molecular FormulaC20H38IN5O
Molecular Weight491.46 g/mol
Exact Mass491.21
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCCN1CCCCC1C)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C20H37N5O.HI/c1-16-10-6-8-12-25(16)13-9-7-11-22-19(21-5)24-15-18-23-14-17(26-18)20(2,3)4;/h14,16H,6-13,15H2,1-5H3,(H2,21,22,24);1H
InChIKeyYRMCLECWTBYHQY-UHFFFAOYSA-N
XLogP3.91
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111595266
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111595223
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111594682
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111594888
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111594291
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370522
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524187
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111595275
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111593393
1-benzyl-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110952785
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111594870
4-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111593407

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide (CID 111593951) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide is C/N=C(/NCCCCN1CCCCC1C)NCc1ncc(C(C)(C)C)o1.I.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is YRMCLECWTBYHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O.HI/c1-16-10-6-8-12-25(16)13-9-7-11-22-19(21-5)24-15-18-23-14-17(26-18)20(2,3)4;/h14,16H,6-13,15H2,1-5H3,(H2,21,22,24);1H.
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 491.46 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111593951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).