1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine

C23H29N5O2 — CID 111591217

IUPAC1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
SMILESCCCCOc1ncccc1CN/C(=N/C)NCc1coc(-c2ccc(C)cc2)n1
InChIInChI=1S/C23H29N5O2/c1-4-5-13-29-21-19(7-6-12-25-21)14-26-23(24-3)27-15-20-16-30-22(28-20)18-10-8-17(2)9-11-18/h6-12,16H,4-5,13-15H2,1-3H3,(H2,24,26,27)
InChIKeyUMKUYYOLYRCNCE-UHFFFAOYSA-N
MW407.52 g/mol
LogP4.09
Rot. Bonds9

About 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine

1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine (PubChem CID 111591217) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
PubChem CID111591217
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
SMILESCCCCOc1ncccc1CN/C(=N/C)NCc1coc(-c2ccc(C)cc2)n1
InChIInChI=1S/C23H29N5O2/c1-4-5-13-29-21-19(7-6-12-25-21)14-26-23(24-3)27-15-20-16-30-22(28-20)18-10-8-17(2)9-11-18/h6-12,16H,4-5,13-15H2,1-3H3,(H2,24,26,27)
InChIKeyUMKUYYOLYRCNCE-UHFFFAOYSA-N
XLogP4.09
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111590934
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552846
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590543
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968267
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 111592113
1-[(2-butoxy-3-pyridinyl)methyl]-3-butyl-2-methylguanidine
CID 111150836
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590173
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 111590510
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111592021
1-(3-methoxypropyl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111591877
1-[(2-butoxy-3-pyridinyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111895141
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590527

Frequently Asked Questions

What is the IUPAC name of 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine?
The IUPAC name of 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine (CID 111591217) is 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine.
What is the SMILES notation for 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine?
The canonical SMILES for 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine is CCCCOc1ncccc1CN/C(=N/C)NCc1coc(-c2ccc(C)cc2)n1.
What is the InChIKey of 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine?
The InChIKey is UMKUYYOLYRCNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-4-5-13-29-21-19(7-6-12-25-21)14-26-23(24-3)27-15-20-16-30-22(28-20)18-10-8-17(2)9-11-18/h6-12,16H,4-5,13-15H2,1-3H3,(H2,24,26,27).
What are the key properties of 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine?
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine has a molecular weight of 407.52 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine is sourced from PubChem (CID 111591217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).