1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide

C22H34IN5O — CID 109430958

IUPAC1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC1CCCCN1Cc1ccccc1.I
InChIInChI=1S/C22H33N5O.HI/c1-4-23-22(25-15-21-26-17(2)18(3)28-21)24-14-20-12-8-9-13-27(20)16-19-10-6-5-7-11-19;/h5-7,10-11,20H,4,8-9,12-16H2,1-3H3,(H2,23,24,25);1H
InChIKeyMRFSXAPWBTWRAT-UHFFFAOYSA-N
MW511.45 g/mol
LogP4.02
Rot. Bonds7

About 1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide

1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 109430958) has the molecular formula C22H34IN5O and a molecular weight of 511.45 g/mol. Its IUPAC name is 1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID109430958
Molecular FormulaC22H34IN5O
Molecular Weight511.45 g/mol
Exact Mass511.18
IUPAC Name1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC1CCCCN1Cc1ccccc1.I
InChIInChI=1S/C22H33N5O.HI/c1-4-23-22(25-15-21-26-17(2)18(3)28-21)24-14-20-12-8-9-13-27(20)16-19-10-6-5-7-11-19;/h5-7,10-11,20H,4,8-9,12-16H2,1-3H3,(H2,23,24,25);1H
InChIKeyMRFSXAPWBTWRAT-UHFFFAOYSA-N
XLogP4.02
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.45
LogP ≤ 54.02
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'}

Analyze 1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109430959
1-[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109430904
1-[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109430905
1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111956405
1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524676
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 109431515
1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109431521
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111583496
2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 110953737
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-benzylpyrrolidin-2-yl)methyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111583731
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine
CID 111582894

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide (CID 109430958) is 1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1nc(C)c(C)o1)NCC1CCCCN1Cc1ccccc1.I.
What is the InChIKey of 1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is MRFSXAPWBTWRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O.HI/c1-4-23-22(25-15-21-26-17(2)18(3)28-21)24-14-20-12-8-9-13-27(20)16-19-10-6-5-7-11-19;/h5-7,10-11,20H,4,8-9,12-16H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 511.45 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 109430958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).