1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine

C19H28N6O — CID 111981239

IUPAC1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1coc(-c2ccccc2)n1)NCC1CN(C)CCN1C
InChIInChI=1S/C19H28N6O/c1-20-19(22-12-17-13-24(2)9-10-25(17)3)21-11-16-14-26-18(23-16)15-7-5-4-6-8-15/h4-8,14,17H,9-13H2,1-3H3,(H2,20,21,22)
InChIKeyYFAVYDTVOUMIEX-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.25
Rot. Bonds5

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

1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111981239) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111981239
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1coc(-c2ccccc2)n1)NCC1CN(C)CCN1C
InChIInChI=1S/C19H28N6O/c1-20-19(22-12-17-13-24(2)9-10-25(17)3)21-11-16-14-26-18(23-16)15-7-5-4-6-8-15/h4-8,14,17H,9-13H2,1-3H3,(H2,20,21,22)
InChIKeyYFAVYDTVOUMIEX-UHFFFAOYSA-N
XLogP1.25
TPSA68.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111591517
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553707
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111553710
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553425
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111553621
1-ethyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552463
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111831222
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111552389
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111552054
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553663
tert-butyl 3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111553429
1-cyclopentyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111779619

Frequently Asked Questions

What is the IUPAC name of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (CID 111981239) is 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is C/N=C(\NCc1coc(-c2ccccc2)n1)NCC1CN(C)CCN1C.
What is the InChIKey of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is YFAVYDTVOUMIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O/c1-20-19(22-12-17-13-24(2)9-10-25(17)3)21-11-16-14-26-18(23-16)15-7-5-4-6-8-15/h4-8,14,17H,9-13H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 356.47 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111981239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).