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

C22H27N5O — CID 111553807

IUPAC1-(3-anilinopropyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCCNc1ccccc1
InChIInChI=1S/C22H27N5O/c1-2-23-22(25-15-9-14-24-19-12-7-4-8-13-19)26-16-20-17-28-21(27-20)18-10-5-3-6-11-18/h3-8,10-13,17,24H,2,9,14-16H2,1H3,(H2,23,25,26)
InChIKeyYKCSHSQGSZZCRZ-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.90
Rot. Bonds9

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

1-(3-anilinopropyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111553807) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-(3-anilinopropyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-anilinopropyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111553807
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name1-(3-anilinopropyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCCNc1ccccc1
InChIInChI=1S/C22H27N5O/c1-2-23-22(25-15-9-14-24-19-12-7-4-8-13-19)26-16-20-17-28-21(27-20)18-10-5-3-6-11-18/h3-8,10-13,17,24H,2,9,14-16H2,1H3,(H2,23,25,26)
InChIKeyYKCSHSQGSZZCRZ-UHFFFAOYSA-N
XLogP3.90
TPSA74.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.90
H-Bond Donors ≤ 53
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-phenyl-1,3-oxazol-4-yl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111552577
1-(3-butoxypropyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552941
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-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111551997
1-[2-(diethylamino)ethyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111554026
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553547
1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111981140
1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553751
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-pentylguanidine;hydroiodide
CID 111590136
1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552574
N-[2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111980436
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553503

Frequently Asked Questions

What is the IUPAC name of 1-(3-anilinopropyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 1-(3-anilinopropyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (CID 111553807) is 1-(3-anilinopropyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-(3-anilinopropyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-(3-anilinopropyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCCNc1ccccc1.
What is the InChIKey of 1-(3-anilinopropyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is YKCSHSQGSZZCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-2-23-22(25-15-9-14-24-19-12-7-4-8-13-19)26-16-20-17-28-21(27-20)18-10-5-3-6-11-18/h3-8,10-13,17,24H,2,9,14-16H2,1H3,(H2,23,25,26).
What are the key properties of 1-(3-anilinopropyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
1-(3-anilinopropyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 377.49 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-anilinopropyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111553807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).