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

C23H36N6O — CID 111553547

IUPAC1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCCCN1CCN(CC)CC1
InChIInChI=1S/C23H36N6O/c1-3-24-23(25-12-8-9-13-29-16-14-28(4-2)15-17-29)26-18-21-19-30-22(27-21)20-10-6-5-7-11-20/h5-7,10-11,19H,3-4,8-9,12-18H2,1-2H3,(H2,24,25,26)
InChIKeySDPOJTFFZACBBB-UHFFFAOYSA-N
MW412.58 g/mol
LogP2.81
Rot. Bonds10

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

1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111553547) has the molecular formula C23H36N6O and a molecular weight of 412.58 g/mol. Its IUPAC name is 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111553547
Molecular FormulaC23H36N6O
Molecular Weight412.58 g/mol
Exact Mass412.30
IUPAC Name1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCCCN1CCN(CC)CC1
InChIInChI=1S/C23H36N6O/c1-3-24-23(25-12-8-9-13-29-16-14-28(4-2)15-17-29)26-18-21-19-30-22(27-21)20-10-6-5-7-11-20/h5-7,10-11,19H,3-4,8-9,12-18H2,1-2H3,(H2,24,25,26)
InChIKeySDPOJTFFZACBBB-UHFFFAOYSA-N
XLogP2.81
TPSA68.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 52.81
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

2-benzyl-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110952797
1-(3-anilinopropyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553807
1-(3-butoxypropyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552941
1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111552577
1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552574
1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552245
1-(2-ethoxyethyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553975
1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111780280
1-[2-(diethylamino)ethyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111554026
1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111591988
1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553751
cyclopentyl 4-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]butanoate
CID 111980711

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (CID 111553547) is 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCCCN1CCN(CC)CC1.
What is the InChIKey of 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is SDPOJTFFZACBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O/c1-3-24-23(25-12-8-9-13-29-16-14-28(4-2)15-17-29)26-18-21-19-30-22(27-21)20-10-6-5-7-11-20/h5-7,10-11,19H,3-4,8-9,12-18H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 412.58 g/mol, XLogP of 2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111553547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).