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

C18H31N5O — CID 111808376

IUPAC2-(cyclobutylmethyl)-1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine
SMILESCc1nc(CN2CCC(CN/C(N)=N/CC3CCC3)CC2)oc1C
InChIInChI=1S/C18H31N5O/c1-13-14(2)24-17(22-13)12-23-8-6-16(7-9-23)11-21-18(19)20-10-15-4-3-5-15/h15-16H,3-12H2,1-2H3,(H3,19,20,21)
InChIKeyCJUHPZUZBIFEFK-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.21
Rot. Bonds6

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

2-(cyclobutylmethyl)-1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine (PubChem CID 111808376) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine
PubChem CID111808376
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name2-(cyclobutylmethyl)-1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine
SMILESCc1nc(CN2CCC(CN/C(N)=N/CC3CCC3)CC2)oc1C
InChIInChI=1S/C18H31N5O/c1-13-14(2)24-17(22-13)12-23-8-6-16(7-9-23)11-21-18(19)20-10-15-4-3-5-15/h15-16H,3-12H2,1-2H3,(H3,19,20,21)
InChIKeyCJUHPZUZBIFEFK-UHFFFAOYSA-N
XLogP2.21
TPSA79.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.21
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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Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine?
The IUPAC name of 2-(cyclobutylmethyl)-1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine (CID 111808376) is 2-(cyclobutylmethyl)-1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 2-(cyclobutylmethyl)-1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 2-(cyclobutylmethyl)-1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine is Cc1nc(CN2CCC(CN/C(N)=N/CC3CCC3)CC2)oc1C.
What is the InChIKey of 2-(cyclobutylmethyl)-1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine?
The InChIKey is CJUHPZUZBIFEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-13-14(2)24-17(22-13)12-23-8-6-16(7-9-23)11-21-18(19)20-10-15-4-3-5-15/h15-16H,3-12H2,1-2H3,(H3,19,20,21).
What are the key properties of 2-(cyclobutylmethyl)-1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine?
2-(cyclobutylmethyl)-1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine has a molecular weight of 333.48 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111808376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).