1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine

C19H37N5O — CID 111594654

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine
SMILESC/N=C(\NCCCCCCCN(C)C)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C19H37N5O/c1-19(2,3)16-14-22-17(25-16)15-23-18(20-4)21-12-10-8-7-9-11-13-24(5)6/h14H,7-13,15H2,1-6H3,(H2,20,21,23)
InChIKeyAYAHGMHSDNFMEC-UHFFFAOYSA-N
MW351.54 g/mol
LogP3.15
Rot. Bonds10

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine (PubChem CID 111594654) has the molecular formula C19H37N5O and a molecular weight of 351.54 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine
PubChem CID111594654
Molecular FormulaC19H37N5O
Molecular Weight351.54 g/mol
Exact Mass351.30
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine
SMILESC/N=C(\NCCCCCCCN(C)C)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C19H37N5O/c1-19(2,3)16-14-22-17(25-16)15-23-18(20-4)21-12-10-8-7-9-11-13-24(5)6/h14H,7-13,15H2,1-6H3,(H2,20,21,23)
InChIKeyAYAHGMHSDNFMEC-UHFFFAOYSA-N
XLogP3.15
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111594005
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(dipropylamino)propyl]-2-methylguanidine;hydroiodide
CID 111595749
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine
CID 111594504
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111594871
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111594870
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111595266
1-(3-butoxypropyl)-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 111595502
ethyl 7-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111594073
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-[cyclohexyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111593062
tert-butyl N-[2-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111595104
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111594184
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111595522

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine (CID 111594654) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine is C/N=C(\NCCCCCCCN(C)C)NCc1ncc(C(C)(C)C)o1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine?
The InChIKey is AYAHGMHSDNFMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O/c1-19(2,3)16-14-22-17(25-16)15-23-18(20-4)21-12-10-8-7-9-11-13-24(5)6/h14H,7-13,15H2,1-6H3,(H2,20,21,23).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine has a molecular weight of 351.54 g/mol, XLogP of 3.15, 10 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]-3-[7-(dimethylamino)heptyl]-2-methylguanidine is sourced from PubChem (CID 111594654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).