1-[4-(diethylamino)butyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine

C22H35N5O — CID 111592203

IUPAC1-[4-(diethylamino)butyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1coc(-c2ccc(C)cc2)n1)NCCCCN(CC)CC
InChIInChI=1S/C22H35N5O/c1-5-23-22(24-14-8-9-15-27(6-2)7-3)25-16-20-17-28-21(26-20)19-12-10-18(4)11-13-19/h10-13,17H,5-9,14-16H2,1-4H3,(H2,23,24,25)
InChIKeyFXRRKLIYBLGEIT-UHFFFAOYSA-N
MW385.56 g/mol
LogP3.83
Rot. Bonds11

About 1-[4-(diethylamino)butyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine

1-[4-(diethylamino)butyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine (PubChem CID 111592203) has the molecular formula C22H35N5O and a molecular weight of 385.56 g/mol. Its IUPAC name is 1-[4-(diethylamino)butyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[4-(diethylamino)butyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
PubChem CID111592203
Molecular FormulaC22H35N5O
Molecular Weight385.56 g/mol
Exact Mass385.28
IUPAC Name1-[4-(diethylamino)butyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1coc(-c2ccc(C)cc2)n1)NCCCCN(CC)CC
InChIInChI=1S/C22H35N5O/c1-5-23-22(24-14-8-9-15-27(6-2)7-3)25-16-20-17-28-21(26-20)19-12-10-18(4)11-13-19/h10-13,17H,5-9,14-16H2,1-4H3,(H2,23,24,25)
InChIKeyFXRRKLIYBLGEIT-UHFFFAOYSA-N
XLogP3.83
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 53.83
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-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-pentylguanidine;hydroiodide
CID 111590136
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111591220
1-[2-(diethylamino)ethyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111554026
1-ethyl-3-(5-methoxypentyl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590652
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111590920
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-prop-2-ynylguanidine
CID 111591703
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111592156
N-[2-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111590978
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590375
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 110999146
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111985550
1-(3-anilinopropyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553807

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)butyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine?
The IUPAC name of 1-[4-(diethylamino)butyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine (CID 111592203) is 1-[4-(diethylamino)butyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine.
What is the SMILES notation for 1-[4-(diethylamino)butyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine?
The canonical SMILES for 1-[4-(diethylamino)butyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine is CCN/C(=N\Cc1coc(-c2ccc(C)cc2)n1)NCCCCN(CC)CC.
What is the InChIKey of 1-[4-(diethylamino)butyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine?
The InChIKey is FXRRKLIYBLGEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O/c1-5-23-22(24-14-8-9-15-27(6-2)7-3)25-16-20-17-28-21(26-20)19-12-10-18(4)11-13-19/h10-13,17H,5-9,14-16H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[4-(diethylamino)butyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine?
1-[4-(diethylamino)butyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine has a molecular weight of 385.56 g/mol, XLogP of 3.83, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)butyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine is sourced from PubChem (CID 111592203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).