1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

C22H33N5O — CID 111585873

IUPAC1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESC/N=C(\NCc1cc(C(C)C)no1)NCC1CCCCN1Cc1ccccc1
InChIInChI=1S/C22H33N5O/c1-17(2)21-13-20(28-26-21)15-25-22(23-3)24-14-19-11-7-8-12-27(19)16-18-9-5-4-6-10-18/h4-6,9-10,13,17,19H,7-8,11-12,14-16H2,1-3H3,(H2,23,24,25)
InChIKeySPNHQHAGKRLUMB-UHFFFAOYSA-N
MW383.54 g/mol
LogP3.52
Rot. Bonds7

About 1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111585873) 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-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111585873
Molecular FormulaC22H33N5O
Molecular Weight383.54 g/mol
Exact Mass383.27
IUPAC Name1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESC/N=C(\NCc1cc(C(C)C)no1)NCC1CCCCN1Cc1ccccc1
InChIInChI=1S/C22H33N5O/c1-17(2)21-13-20(28-26-21)15-25-22(23-3)24-14-19-11-7-8-12-27(19)16-18-9-5-4-6-10-18/h4-6,9-10,13,17,19H,7-8,11-12,14-16H2,1-3H3,(H2,23,24,25)
InChIKeySPNHQHAGKRLUMB-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
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-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585872
1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111127376
1-[(1-benzylpiperidin-2-yl)methyl]-2,3-dimethylguanidine
CID 110920426
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111583751
N-benzyl-2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]acetamide
CID 111585919
1-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dimethylguanidine
CID 111337614
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585704
4-[[[N-[(1-benzylpiperidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874233
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111586550
methyl 5-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111583603
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(3-cyanophenyl)methyl]-2-methylguanidine
CID 111583546
2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584922

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111585873) is 1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is C/N=C(\NCc1cc(C(C)C)no1)NCC1CCCCN1Cc1ccccc1.
What is the InChIKey of 1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is SPNHQHAGKRLUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O/c1-17(2)21-13-20(28-26-21)15-25-22(23-3)24-14-19-11-7-8-12-27(19)16-18-9-5-4-6-10-18/h4-6,9-10,13,17,19H,7-8,11-12,14-16H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 383.54 g/mol, XLogP of 3.52, 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-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111585873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).