1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide

C24H40IN5O — CID 110999146

IUPAC1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1coc(-c2ccc(C)cc2)n1)NC(C)CCCN(CC)CC.I
InChIInChI=1S/C24H39N5O.HI/c1-6-25-24(27-20(5)10-9-17-29(7-2)8-3)26-16-15-22-18-30-23(28-22)21-13-11-19(4)12-14-21;/h11-14,18,20H,6-10,15-17H2,1-5H3,(H2,25,26,27);1H
InChIKeyBWQADEJIURMIKC-UHFFFAOYSA-N
MW541.52 g/mol
LogP4.88
Rot. Bonds12

About 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide (PubChem CID 110999146) has the molecular formula C24H40IN5O and a molecular weight of 541.52 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
PubChem CID110999146
Molecular FormulaC24H40IN5O
Molecular Weight541.52 g/mol
Exact Mass541.23
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1coc(-c2ccc(C)cc2)n1)NC(C)CCCN(CC)CC.I
InChIInChI=1S/C24H39N5O.HI/c1-6-25-24(27-20(5)10-9-17-29(7-2)8-3)26-16-15-22-18-30-23(28-22)21-13-11-19(4)12-14-21;/h11-14,18,20H,6-10,15-17H2,1-5H3,(H2,25,26,27);1H
InChIKeyBWQADEJIURMIKC-UHFFFAOYSA-N
XLogP4.88
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.52
LogP ≤ 54.88
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110998741
1-[4-(diethylamino)butyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111592203
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine
CID 110999469
1-[5-(diethylamino)pentan-2-yl]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethylguanidine
CID 111759745
1-[5-(diethylamino)pentan-2-yl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 110999192
1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180426
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 110998557
1-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-phenylethyl)guanidine
CID 111135853
1,1-diethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111095161
1-[5-(diethylamino)pentan-2-yl]-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine
CID 111826753
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111759776
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110998960

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide (CID 110999146) is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1coc(-c2ccc(C)cc2)n1)NC(C)CCCN(CC)CC.I.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide?
The InChIKey is BWQADEJIURMIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O.HI/c1-6-25-24(27-20(5)10-9-17-29(7-2)8-3)26-16-15-22-18-30-23(28-22)21-13-11-19(4)12-14-21;/h11-14,18,20H,6-10,15-17H2,1-5H3,(H2,25,26,27);1H.
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide?
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide has a molecular weight of 541.52 g/mol, XLogP of 4.88, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110999146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).