1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine

C19H33N5O2 — CID 111594682

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
SMILESC/N=C(/NCCC(=O)N1CCCCC1C)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C19H33N5O2/c1-14-8-6-7-11-24(14)17(25)9-10-21-18(20-5)23-13-16-22-12-15(26-16)19(2,3)4/h12,14H,6-11,13H2,1-5H3,(H2,20,21,23)
InChIKeyPAIGUBNKEKEPQP-UHFFFAOYSA-N
MW363.51 g/mol
LogP2.43
Rot. Bonds5

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine (PubChem CID 111594682) has the molecular formula C19H33N5O2 and a molecular weight of 363.51 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
PubChem CID111594682
Molecular FormulaC19H33N5O2
Molecular Weight363.51 g/mol
Exact Mass363.26
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
SMILESC/N=C(/NCCC(=O)N1CCCCC1C)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C19H33N5O2/c1-14-8-6-7-11-24(14)17(25)9-10-21-18(20-5)23-13-16-22-12-15(26-16)19(2,3)4/h12,14H,6-11,13H2,1-5H3,(H2,20,21,23)
InChIKeyPAIGUBNKEKEPQP-UHFFFAOYSA-N
XLogP2.43
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 52.43
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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111593951
tert-butyl 2-[[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111592662
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111595266
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111594188
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111595223
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111594291
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111592692
1-cyclopentyl-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 110991497
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111595275
4-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111593407
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111594888
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-cyclobutyl-2-methylguanidine
CID 119153688

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine (CID 111594682) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine is C/N=C(/NCCC(=O)N1CCCCC1C)NCc1ncc(C(C)(C)C)o1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
The InChIKey is PAIGUBNKEKEPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O2/c1-14-8-6-7-11-24(14)17(25)9-10-21-18(20-5)23-13-16-22-12-15(26-16)19(2,3)4/h12,14H,6-11,13H2,1-5H3,(H2,20,21,23).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine has a molecular weight of 363.51 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine is sourced from PubChem (CID 111594682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).