N-cyclohexyl-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

C22H32IN5O2 — CID 111553978

IUPACN-cyclohexyl-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCC(=O)NC1CCCCC1.I
InChIInChI=1S/C22H31N5O2.HI/c1-2-23-22(24-14-13-20(28)26-18-11-7-4-8-12-18)25-15-19-16-29-21(27-19)17-9-5-3-6-10-17;/h3,5-6,9-10,16,18H,2,4,7-8,11-15H2,1H3,(H,26,28)(H2,23,24,25);1H
InChIKeyQGSVOZYLFKMQQY-UHFFFAOYSA-N
MW525.44 g/mol
LogP3.85
Rot. Bonds8

About N-cyclohexyl-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

N-cyclohexyl-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111553978) has the molecular formula C22H32IN5O2 and a molecular weight of 525.44 g/mol. Its IUPAC name is N-cyclohexyl-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclohexyl-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111553978
Molecular FormulaC22H32IN5O2
Molecular Weight525.44 g/mol
Exact Mass525.16
IUPAC NameN-cyclohexyl-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCC(=O)NC1CCCCC1.I
InChIInChI=1S/C22H31N5O2.HI/c1-2-23-22(24-14-13-20(28)26-18-11-7-4-8-12-18)25-15-19-16-29-21(27-19)17-9-5-3-6-10-17;/h3,5-6,9-10,16,18H,2,4,7-8,11-15H2,1H3,(H,26,28)(H2,23,24,25);1H
InChIKeyQGSVOZYLFKMQQY-UHFFFAOYSA-N
XLogP3.85
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.44
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-3-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111591514
cyclopentyl 4-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]butanoate
CID 111980711
3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylpropanamide;hydroiodide
CID 111174586
N-cyclohexyl-3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]propanamide
CID 111267039
N-[2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111980436
N-cyclopentyl-3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide
CID 111956093
1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111780280
N-cyclohexyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111233542
1-[2-(diethylamino)ethyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111554026
N-cyclohexyl-3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111857069
N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide
CID 111552268
N-cyclohexyl-3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propanamide
CID 109418318

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-cyclohexyl-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111553978) is N-cyclohexyl-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-cyclohexyl-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-cyclohexyl-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCC(=O)NC1CCCCC1.I.
What is the InChIKey of N-cyclohexyl-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is QGSVOZYLFKMQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2.HI/c1-2-23-22(24-14-13-20(28)26-18-11-7-4-8-12-18)25-15-19-16-29-21(27-19)17-9-5-3-6-10-17;/h3,5-6,9-10,16,18H,2,4,7-8,11-15H2,1H3,(H,26,28)(H2,23,24,25);1H.
What are the key properties of N-cyclohexyl-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
N-cyclohexyl-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 525.44 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111553978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).