1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine

C26H33N5O2 — CID 111981017

IUPAC1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCC(O)CC2)cc1)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C26H33N5O2/c1-2-27-26(29-17-23-19-33-25(30-23)22-6-4-3-5-7-22)28-16-20-8-10-21(11-9-20)18-31-14-12-24(32)13-15-31/h3-11,19,24,32H,2,12-18H2,1H3,(H2,27,28,29)
InChIKeyGWJVBTZMOACLJR-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.55
Rot. Bonds8

About 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine

1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111981017) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111981017
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCC(O)CC2)cc1)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C26H33N5O2/c1-2-27-26(29-17-23-19-33-25(30-23)22-6-4-3-5-7-22)28-16-20-8-10-21(11-9-20)18-31-14-12-24(32)13-15-31/h3-11,19,24,32H,2,12-18H2,1H3,(H2,27,28,29)
InChIKeyGWJVBTZMOACLJR-UHFFFAOYSA-N
XLogP3.55
TPSA85.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.55
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-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111553550
1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111552024
1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552283
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-propylguanidine
CID 111763455
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111592231
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111551902
N-[4-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111552871
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553471
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111766489
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552664
1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111552012
2-[(3-bromophenyl)methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552541

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (CID 111981017) is 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(CN2CCC(O)CC2)cc1)NCc1coc(-c2ccccc2)n1.
What is the InChIKey of 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is GWJVBTZMOACLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-2-27-26(29-17-23-19-33-25(30-23)22-6-4-3-5-7-22)28-16-20-8-10-21(11-9-20)18-31-14-12-24(32)13-15-31/h3-11,19,24,32H,2,12-18H2,1H3,(H2,27,28,29).
What are the key properties of 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 447.58 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111981017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).