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

C19H36IN5O — CID 111594888

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCCC(C)C1)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C19H35N5O.HI/c1-15-8-6-10-24(14-15)11-7-9-21-18(20-5)23-13-17-22-12-16(25-17)19(2,3)4;/h12,15H,6-11,13-14H2,1-5H3,(H2,20,21,23);1H
InChIKeyGVXPJMVYADTRRR-UHFFFAOYSA-N
MW477.44 g/mol
LogP3.38
Rot. Bonds6

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

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111594888) has the molecular formula C19H36IN5O and a molecular weight of 477.44 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111594888
Molecular FormulaC19H36IN5O
Molecular Weight477.44 g/mol
Exact Mass477.20
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCCC(C)C1)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C19H35N5O.HI/c1-15-8-6-10-24(14-15)11-7-9-21-18(20-5)23-13-17-22-12-16(25-17)19(2,3)4;/h12,15H,6-11,13-14H2,1-5H3,(H2,20,21,23);1H
InChIKeyGVXPJMVYADTRRR-UHFFFAOYSA-N
XLogP3.38
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 53.38
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-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111595275
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]-3-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111593963
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111594291
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111593951
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111593393
1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 111594498
4-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111593407
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111594870
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111592942
2-methyl-1-[3-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628561
tert-butyl N-[2-[[N'-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885562

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111594888) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCCN1CCCC(C)C1)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-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is GVXPJMVYADTRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O.HI/c1-15-8-6-10-24(14-15)11-7-9-21-18(20-5)23-13-17-22-12-16(25-17)19(2,3)4;/h12,15H,6-11,13-14H2,1-5H3,(H2,20,21,23);1H.
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 477.44 g/mol, XLogP of 3.38, 6 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-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111594888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).