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

C21H31N5O — CID 109428893

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(N2CCC(C)CC2)cc1)NCc1nc(C)c(C)o1
InChIInChI=1S/C21H31N5O/c1-15-9-11-26(12-10-15)19-7-5-18(6-8-19)13-23-21(22-4)24-14-20-25-16(2)17(3)27-20/h5-8,15H,9-14H2,1-4H3,(H2,22,23,24)
InChIKeyQHBXCRXKIIRASY-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.39
Rot. Bonds5

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

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine (PubChem CID 109428893) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine
PubChem CID109428893
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(N2CCC(C)CC2)cc1)NCc1nc(C)c(C)o1
InChIInChI=1S/C21H31N5O/c1-15-9-11-26(12-10-15)19-7-5-18(6-8-19)13-23-21(22-4)24-14-20-25-16(2)17(3)27-20/h5-8,15H,9-14H2,1-4H3,(H2,22,23,24)
InChIKeyQHBXCRXKIIRASY-UHFFFAOYSA-N
XLogP3.39
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109429158
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109429668
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394036
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109430198
1-[(4-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111130813
1-butan-2-yl-2-methyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine
CID 111545055
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 109428973
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 109430833
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109428972
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109430832
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853568
methyl N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 109430769

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine (CID 109428893) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(N2CCC(C)CC2)cc1)NCc1nc(C)c(C)o1.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine?
The InChIKey is QHBXCRXKIIRASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-15-9-11-26(12-10-15)19-7-5-18(6-8-19)13-23-21(22-4)24-14-20-25-16(2)17(3)27-20/h5-8,15H,9-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine has a molecular weight of 369.51 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 109428893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).