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

C17H31N5O — CID 111808308

IUPAC1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine
SMILESCc1nc(CN2CCC(CN/C(N)=N/CC(C)C)CC2)oc1C
InChIInChI=1S/C17H31N5O/c1-12(2)9-19-17(18)20-10-15-5-7-22(8-6-15)11-16-21-13(3)14(4)23-16/h12,15H,5-11H2,1-4H3,(H3,18,19,20)
InChIKeyQKGJFIHWRFHHKQ-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.06
Rot. Bonds6

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

1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine (PubChem CID 111808308) has the molecular formula C17H31N5O and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine
PubChem CID111808308
Molecular FormulaC17H31N5O
Molecular Weight321.47 g/mol
Exact Mass321.25
IUPAC Name1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine
SMILESCc1nc(CN2CCC(CN/C(N)=N/CC(C)C)CC2)oc1C
InChIInChI=1S/C17H31N5O/c1-12(2)9-19-17(18)20-10-15-5-7-22(8-6-15)11-16-21-13(3)14(4)23-16/h12,15H,5-11H2,1-4H3,(H3,18,19,20)
InChIKeyQKGJFIHWRFHHKQ-UHFFFAOYSA-N
XLogP2.06
TPSA79.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.06
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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 111761985
2-(cyclobutylmethyl)-1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 111808376
2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-propan-2-ylguanidine
CID 111808286
1-butyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 111808382
N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(methylamino)propanamide
CID 119884318
1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine
CID 111761685
1-cyclopentyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 119147292
2-(2-methylpropyl)-1-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111077501
cis-(1S,2R)-2-amino-N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]cyclopentane-1-carboxamide
CID 124697126
2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111808318
1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111765521
1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111763436

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine (CID 111808308) is 1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine is Cc1nc(CN2CCC(CN/C(N)=N/CC(C)C)CC2)oc1C.
What is the InChIKey of 1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine?
The InChIKey is QKGJFIHWRFHHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O/c1-12(2)9-19-17(18)20-10-15-5-7-22(8-6-15)11-16-21-13(3)14(4)23-16/h12,15H,5-11H2,1-4H3,(H3,18,19,20).
What are the key properties of 1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine?
1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine has a molecular weight of 321.47 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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]-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 111808308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).