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

C16H29N5O — CID 111594951

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1ncc(C(C)(C)C)o1)NCC1CCN(C)C1
InChIInChI=1S/C16H29N5O/c1-16(2,3)13-9-18-14(22-13)10-20-15(17-4)19-8-12-6-7-21(5)11-12/h9,12H,6-8,10-11H2,1-5H3,(H2,17,19,20)
InChIKeyVLNKVGNMLYFAPP-UHFFFAOYSA-N
MW307.44 g/mol
LogP1.59
Rot. Bonds4

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

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111594951) has the molecular formula C16H29N5O and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
PubChem CID111594951
Molecular FormulaC16H29N5O
Molecular Weight307.44 g/mol
Exact Mass307.24
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1ncc(C(C)(C)C)o1)NCC1CCN(C)C1
InChIInChI=1S/C16H29N5O/c1-16(2,3)13-9-18-14(22-13)10-20-15(17-4)19-8-12-6-7-21(5)11-12/h9,12H,6-8,10-11H2,1-5H3,(H2,17,19,20)
InChIKeyVLNKVGNMLYFAPP-UHFFFAOYSA-N
XLogP1.59
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.59
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 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine (CID 111594951) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine is C/N=C(/NCc1ncc(C(C)(C)C)o1)NCC1CCN(C)C1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is VLNKVGNMLYFAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O/c1-16(2,3)13-9-18-14(22-13)10-20-15(17-4)19-8-12-6-7-21(5)11-12/h9,12H,6-8,10-11H2,1-5H3,(H2,17,19,20).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 307.44 g/mol, XLogP of 1.59, 4 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-[(1-methylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111594951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).