2-benzyl-3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,1-dimethylguanidine;hydroiodide

C22H34IN5O — CID 111808321

IUPAC2-benzyl-3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,1-dimethylguanidine;hydroiodide
SMILESCc1nc(CN2CCC(CN/C(=N/Cc3ccccc3)N(C)C)CC2)oc1C.I
InChIInChI=1S/C22H33N5O.HI/c1-17-18(2)28-21(25-17)16-27-12-10-20(11-13-27)15-24-22(26(3)4)23-14-19-8-6-5-7-9-19;/h5-9,20H,10-16H2,1-4H3,(H,23,24);1H
InChIKeyPOUPQCHLOCIWBF-UHFFFAOYSA-N
MW511.45 g/mol
LogP3.83
Rot. Bonds6

About 2-benzyl-3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,1-dimethylguanidine;hydroiodide

2-benzyl-3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,1-dimethylguanidine;hydroiodide (PubChem CID 111808321) has the molecular formula C22H34IN5O and a molecular weight of 511.45 g/mol. Its IUPAC name is 2-benzyl-3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,1-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,1-dimethylguanidine;hydroiodide
PubChem CID111808321
Molecular FormulaC22H34IN5O
Molecular Weight511.45 g/mol
Exact Mass511.18
IUPAC Name2-benzyl-3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,1-dimethylguanidine;hydroiodide
SMILESCc1nc(CN2CCC(CN/C(=N/Cc3ccccc3)N(C)C)CC2)oc1C.I
InChIInChI=1S/C22H33N5O.HI/c1-17-18(2)28-21(25-17)16-27-12-10-20(11-13-27)15-24-22(26(3)4)23-14-19-8-6-5-7-9-19;/h5-9,20H,10-16H2,1-4H3,(H,23,24);1H
InChIKeyPOUPQCHLOCIWBF-UHFFFAOYSA-N
XLogP3.83
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.45
LogP ≤ 53.83
H-Bond Donors ≤ 51
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-benzyl-1,1-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111065393
1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109417649
1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111761617
2-[4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide
CID 111859764
N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 136519450
3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421483
1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109409399
3-amino-N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-phenylpropanamide
CID 119884300
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109431870
1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine
CID 111808308
1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111763436
2-(cyclobutylmethyl)-1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 111808376

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,1-dimethylguanidine;hydroiodide?
The IUPAC name of 2-benzyl-3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,1-dimethylguanidine;hydroiodide (CID 111808321) is 2-benzyl-3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,1-dimethylguanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,1-dimethylguanidine;hydroiodide?
The canonical SMILES for 2-benzyl-3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,1-dimethylguanidine;hydroiodide is Cc1nc(CN2CCC(CN/C(=N/Cc3ccccc3)N(C)C)CC2)oc1C.I.
What is the InChIKey of 2-benzyl-3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,1-dimethylguanidine;hydroiodide?
The InChIKey is POUPQCHLOCIWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O.HI/c1-17-18(2)28-21(25-17)16-27-12-10-20(11-13-27)15-24-22(26(3)4)23-14-19-8-6-5-7-9-19;/h5-9,20H,10-16H2,1-4H3,(H,23,24);1H.
What are the key properties of 2-benzyl-3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,1-dimethylguanidine;hydroiodide?
2-benzyl-3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,1-dimethylguanidine;hydroiodide has a molecular weight of 511.45 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,1-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111808321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).