cyclopentyl 4-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]butanoate

C22H30N4O3 — CID 111980711

IUPACcyclopentyl 4-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]butanoate
SMILESCCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCCC(=O)OC1CCCC1
InChIInChI=1S/C22H30N4O3/c1-2-23-22(24-14-8-13-20(27)29-19-11-6-7-12-19)25-15-18-16-28-21(26-18)17-9-4-3-5-10-17/h3-5,9-10,16,19H,2,6-8,11-15H2,1H3,(H2,23,24,25)
InChIKeyPOEJSCXVPSPYMB-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.66
Rot. Bonds9

About cyclopentyl 4-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]butanoate

cyclopentyl 4-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]butanoate (PubChem CID 111980711) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is cyclopentyl 4-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]butanoate.

Molecular Properties

Compound Namecyclopentyl 4-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]butanoate
PubChem CID111980711
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Namecyclopentyl 4-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]butanoate
SMILESCCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCCC(=O)OC1CCCC1
InChIInChI=1S/C22H30N4O3/c1-2-23-22(24-14-8-13-20(27)29-19-11-6-7-12-19)25-15-18-16-28-21(26-18)17-9-4-3-5-10-17/h3-5,9-10,16,19H,2,6-8,11-15H2,1H3,(H2,23,24,25)
InChIKeyPOEJSCXVPSPYMB-UHFFFAOYSA-N
XLogP3.66
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.66
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

N-cyclohexyl-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111553978
1-(3-butoxypropyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552941
cyclopentyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]butanoate
CID 111829115
1-(3-anilinopropyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553807
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553547
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
cyclopentyl 4-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]butanoate
CID 111828233
N-cyclopentyl-3-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111591514
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553503
N-[2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111980436
1-[2-(diethylamino)ethyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111554026

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]butanoate?
The IUPAC name of cyclopentyl 4-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]butanoate (CID 111980711) is cyclopentyl 4-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]butanoate.
What is the SMILES notation for cyclopentyl 4-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]butanoate?
The canonical SMILES for cyclopentyl 4-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]butanoate is CCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCCC(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl 4-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]butanoate?
The InChIKey is POEJSCXVPSPYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-2-23-22(24-14-8-13-20(27)29-19-11-6-7-12-19)25-15-18-16-28-21(26-18)17-9-4-3-5-10-17/h3-5,9-10,16,19H,2,6-8,11-15H2,1H3,(H2,23,24,25).
What are the key properties of cyclopentyl 4-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]butanoate?
cyclopentyl 4-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]butanoate has a molecular weight of 398.51 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]butanoate is sourced from PubChem (CID 111980711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).