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

C22H33N5O — CID 109430959

IUPAC1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC1CCCCN1Cc1ccccc1
InChIInChI=1S/C22H33N5O/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)
InChIKeyKDHXCRXVNIKCCE-UHFFFAOYSA-N
MW383.54 g/mol
LogP3.40
Rot. Bonds7

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

1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine (PubChem CID 109430959) has the molecular formula C22H33N5O and a molecular weight of 383.54 g/mol. Its IUPAC name is 1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
PubChem CID109430959
Molecular FormulaC22H33N5O
Molecular Weight383.54 g/mol
Exact Mass383.27
IUPAC Name1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC1CCCCN1Cc1ccccc1
InChIInChI=1S/C22H33N5O/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)
InChIKeyKDHXCRXVNIKCCE-UHFFFAOYSA-N
XLogP3.40
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.40
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'}

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Related Compounds

1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109430958
1-[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109430905
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-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
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
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111583204
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

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?
The IUPAC name of 1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine (CID 109430959) is 1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1nc(C)c(C)o1)NCC1CCCCN1Cc1ccccc1.
What is the InChIKey of 1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?
The InChIKey is KDHXCRXVNIKCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O/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).
What are the key properties of 1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?
1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine has a molecular weight of 383.54 g/mol, XLogP of 3.40, 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 is sourced from PubChem (CID 109430959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).