1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine

C24H37N5O2 — CID 109409399

IUPAC1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(CO)c1ccccc1)NCC1CCN(Cc2nc(C)c(C)o2)CC1
InChIInChI=1S/C24H37N5O2/c1-4-25-24(27-15-22(17-30)21-8-6-5-7-9-21)26-14-20-10-12-29(13-11-20)16-23-28-18(2)19(3)31-23/h5-9,20,22,30H,4,10-17H2,1-3H3,(H2,25,26,27)
InChIKeyNYJNKFFDLWTAQS-UHFFFAOYSA-N
MW427.59 g/mol
LogP2.83
Rot. Bonds9

About 1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine

1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine (PubChem CID 109409399) has the molecular formula C24H37N5O2 and a molecular weight of 427.59 g/mol. Its IUPAC name is 1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
PubChem CID109409399
Molecular FormulaC24H37N5O2
Molecular Weight427.59 g/mol
Exact Mass427.29
IUPAC Name1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(CO)c1ccccc1)NCC1CCN(Cc2nc(C)c(C)o2)CC1
InChIInChI=1S/C24H37N5O2/c1-4-25-24(27-15-22(17-30)21-8-6-5-7-9-21)26-14-20-10-12-29(13-11-20)16-23-28-18(2)19(3)31-23/h5-9,20,22,30H,4,10-17H2,1-3H3,(H2,25,26,27)
InChIKeyNYJNKFFDLWTAQS-UHFFFAOYSA-N
XLogP2.83
TPSA85.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 111761985
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109409526
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-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109411046
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]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477429
2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111766082
3-amino-N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-phenylpropanamide
CID 119884300
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-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111762423
2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
CID 111759129
2-benzyl-3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,1-dimethylguanidine;hydroiodide
CID 111808321

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine?
The IUPAC name of 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) is 1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine.
What is the SMILES notation for 1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine?
The canonical SMILES for 1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine is CCN/C(=N\CC(CO)c1ccccc1)NCC1CCN(Cc2nc(C)c(C)o2)CC1.
What is the InChIKey of 1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine?
The InChIKey is NYJNKFFDLWTAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O2/c1-4-25-24(27-15-22(17-30)21-8-6-5-7-9-21)26-14-20-10-12-29(13-11-20)16-23-28-18(2)19(3)31-23/h5-9,20,22,30H,4,10-17H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine?
1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine has a molecular weight of 427.59 g/mol, XLogP of 2.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine is sourced from PubChem (CID 109409399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).