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

C22H33N5O2 — CID 111808318

IUPAC2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
SMILESCc1nc(CN2CCC(C/N=C(\N)Nc3ccc(OC(C)C)cc3)CC2)oc1C
InChIInChI=1S/C22H33N5O2/c1-15(2)28-20-7-5-19(6-8-20)26-22(23)24-13-18-9-11-27(12-10-18)14-21-25-16(3)17(4)29-21/h5-8,15,18H,9-14H2,1-4H3,(H3,23,24,26)
InChIKeyDKMPXRGAIJZXNA-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.72
Rot. Bonds7

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

2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111808318) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
PubChem CID111808318
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
SMILESCc1nc(CN2CCC(C/N=C(\N)Nc3ccc(OC(C)C)cc3)CC2)oc1C
InChIInChI=1S/C22H33N5O2/c1-15(2)28-20-7-5-19(6-8-20)26-22(23)24-13-18-9-11-27(12-10-18)14-21-25-16(3)17(4)29-21/h5-8,15,18H,9-14H2,1-4H3,(H3,23,24,26)
InChIKeyDKMPXRGAIJZXNA-UHFFFAOYSA-N
XLogP3.72
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.72
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-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-propan-2-ylguanidine
CID 111808286
2-(cyclobutylmethyl)-1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 111808376
1-cyclopentyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 119147292
1-butyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 111808382
1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine
CID 111808308
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111065669
2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111086892
ethyl 4-[[N'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111808312
N'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]azepane-1-carboximidamide;hydroiodide
CID 86779293
1-(3,4-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine
CID 111084519
1-(3,5-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111084512
N'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111808353

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine (CID 111808318) is 2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine is Cc1nc(CN2CCC(C/N=C(\N)Nc3ccc(OC(C)C)cc3)CC2)oc1C.
What is the InChIKey of 2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is DKMPXRGAIJZXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-15(2)28-20-7-5-19(6-8-20)26-22(23)24-13-18-9-11-27(12-10-18)14-21-25-16(3)17(4)29-21/h5-8,15,18H,9-14H2,1-4H3,(H3,23,24,26).
What are the key properties of 2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 399.54 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111808318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).