3-methyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide

C16H29IN4O — CID 111820137

IUPAC3-methyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCC(CC)c1cc(C/N=C(\N)N2CCCC(C)C2)on1.I
InChIInChI=1S/C16H28N4O.HI/c1-4-13(5-2)15-9-14(21-19-15)10-18-16(17)20-8-6-7-12(3)11-20;/h9,12-13H,4-8,10-11H2,1-3H3,(H2,17,18);1H
InChIKeyXJAQKXQKYFJCRA-UHFFFAOYSA-N
MW420.34 g/mol
LogP3.74
Rot. Bonds5

About 3-methyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide

3-methyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111820137) has the molecular formula C16H29IN4O and a molecular weight of 420.34 g/mol. Its IUPAC name is 3-methyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-methyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111820137
Molecular FormulaC16H29IN4O
Molecular Weight420.34 g/mol
Exact Mass420.14
IUPAC Name3-methyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCC(CC)c1cc(C/N=C(\N)N2CCCC(C)C2)on1.I
InChIInChI=1S/C16H28N4O.HI/c1-4-13(5-2)15-9-14(21-19-15)10-18-16(17)20-8-6-7-12(3)11-20;/h9,12-13H,4-8,10-11H2,1-3H3,(H2,17,18);1H
InChIKeyXJAQKXQKYFJCRA-UHFFFAOYSA-N
XLogP3.74
TPSA67.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 53.74
H-Bond Donors ≤ 51
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

N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111820191
N',3-dimethyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111510756
N'-(furan-2-ylmethyl)-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111022379
3-methyl-N'-(2-phenylbutyl)piperidine-1-carboximidamide
CID 111032436
N'-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-3-methylpiperidine-1-carboximidamide
CID 122098058
1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676295
N'-[(5-ethylthiophen-2-yl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111065039
1-(3-methylbutyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111820163
N'-[(2,5-dimethylfuran-3-yl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111813204
N'-[(2-methoxy-4-pyridinyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111041610
N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111078920
N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111816739

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-methyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide (CID 111820137) is 3-methyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-methyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-methyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide is CCC(CC)c1cc(C/N=C(\N)N2CCCC(C)C2)on1.I.
What is the InChIKey of 3-methyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is XJAQKXQKYFJCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O.HI/c1-4-13(5-2)15-9-14(21-19-15)10-18-16(17)20-8-6-7-12(3)11-20;/h9,12-13H,4-8,10-11H2,1-3H3,(H2,17,18);1H.
What are the key properties of 3-methyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide?
3-methyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 420.34 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111820137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).