1-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(1-propylpiperidin-4-yl)guanidine

C23H35N5O — CID 111018743

IUPAC1-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/CCc2coc(-c3ccc(C)cc3)n2)NCC)CC1
InChIInChI=1S/C23H35N5O/c1-4-14-28-15-11-20(12-16-28)27-23(24-5-2)25-13-10-21-17-29-22(26-21)19-8-6-18(3)7-9-19/h6-9,17,20H,4-5,10-16H2,1-3H3,(H2,24,25,27)
InChIKeyMKBCWTFCGMKUQW-UHFFFAOYSA-N
MW397.57 g/mol
LogP3.62
Rot. Bonds8

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

1-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111018743) has the molecular formula C23H35N5O and a molecular weight of 397.57 g/mol. Its IUPAC name is 1-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111018743
Molecular FormulaC23H35N5O
Molecular Weight397.57 g/mol
Exact Mass397.28
IUPAC Name1-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/CCc2coc(-c3ccc(C)cc3)n2)NCC)CC1
InChIInChI=1S/C23H35N5O/c1-4-14-28-15-11-20(12-16-28)27-23(24-5-2)25-13-10-21-17-29-22(26-21)19-8-6-18(3)7-9-19/h6-9,17,20H,4-5,10-16H2,1-3H3,(H2,24,25,27)
InChIKeyMKBCWTFCGMKUQW-UHFFFAOYSA-N
XLogP3.62
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 53.62
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-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111780280
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 109438016
N-ethyl-4-methyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111210716
2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017408
1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019526
1-ethyl-2-[2-(4-fluorophenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018480
1-ethyl-3-(1-propylpiperidin-4-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111019257
1-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-phenylethyl)guanidine
CID 111135853
2-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111834452
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018807
1-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111791581
2-methyl-1-(4-methylcyclohexyl)-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111794782

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 1-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(1-propylpiperidin-4-yl)guanidine (CID 111018743) is 1-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/CCc2coc(-c3ccc(C)cc3)n2)NCC)CC1.
What is the InChIKey of 1-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is MKBCWTFCGMKUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O/c1-4-14-28-15-11-20(12-16-28)27-23(24-5-2)25-13-10-21-17-29-22(26-21)19-8-6-18(3)7-9-19/h6-9,17,20H,4-5,10-16H2,1-3H3,(H2,24,25,27).
What are the key properties of 1-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(1-propylpiperidin-4-yl)guanidine?
1-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 397.57 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111018743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).