1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C20H32IN5O — CID 111587298

IUPAC1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN(CCCN/C(=N/C)NCc1cc(C(C)C)no1)c1ccccc1.I
InChIInChI=1S/C20H31N5O.HI/c1-5-25(17-10-7-6-8-11-17)13-9-12-22-20(21-4)23-15-18-14-19(16(2)3)24-26-18;/h6-8,10-11,14,16H,5,9,12-13,15H2,1-4H3,(H2,21,22,23);1H
InChIKeyCOIMJBTXBGWHIX-UHFFFAOYSA-N
MW485.41 g/mol
LogP4.00
Rot. Bonds9

About 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111587298) has the molecular formula C20H32IN5O and a molecular weight of 485.41 g/mol. Its IUPAC name is 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111587298
Molecular FormulaC20H32IN5O
Molecular Weight485.41 g/mol
Exact Mass485.17
IUPAC Name1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN(CCCN/C(=N/C)NCc1cc(C(C)C)no1)c1ccccc1.I
InChIInChI=1S/C20H31N5O.HI/c1-5-25(17-10-7-6-8-11-17)13-9-12-22-20(21-4)23-15-18-14-19(16(2)3)24-26-18;/h6-8,10-11,14,16H,5,9,12-13,15H2,1-4H3,(H2,21,22,23);1H
InChIKeyCOIMJBTXBGWHIX-UHFFFAOYSA-N
XLogP4.00
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 54.00
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[3-(diethylamino)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584028
2-methyl-1-pentyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587256
2-methyl-1-(3-phenoxypropyl)-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585220
2-methyl-1-[2-(N-methylanilino)propyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584771
2-methyl-1-[3-(2-phenylethoxy)propyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587294
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586507
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111390067
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587400
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111586038
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
CID 111390105
N-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111390290
1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586032

Frequently Asked Questions

What is the IUPAC name of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111587298) is 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is CCN(CCCN/C(=N/C)NCc1cc(C(C)C)no1)c1ccccc1.I.
What is the InChIKey of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is COIMJBTXBGWHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O.HI/c1-5-25(17-10-7-6-8-11-17)13-9-12-22-20(21-4)23-15-18-14-19(16(2)3)24-26-18;/h6-8,10-11,14,16H,5,9,12-13,15H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 485.41 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111587298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).