1-ethyl-3-[(1-phenylcyclopropyl)methyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C20H29IN4O — CID 111584109

IUPAC1-ethyl-3-[(1-phenylcyclopropyl)methyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(C)C)no1)NCC1(c2ccccc2)CC1.I
InChIInChI=1S/C20H28N4O.HI/c1-4-21-19(22-13-17-12-18(15(2)3)24-25-17)23-14-20(10-11-20)16-8-6-5-7-9-16;/h5-9,12,15H,4,10-11,13-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyWBDOHJMYMQAIES-UHFFFAOYSA-N
MW468.38 g/mol
LogP4.20
Rot. Bonds7

About 1-ethyl-3-[(1-phenylcyclopropyl)methyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[(1-phenylcyclopropyl)methyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111584109) has the molecular formula C20H29IN4O and a molecular weight of 468.38 g/mol. Its IUPAC name is 1-ethyl-3-[(1-phenylcyclopropyl)methyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(1-phenylcyclopropyl)methyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111584109
Molecular FormulaC20H29IN4O
Molecular Weight468.38 g/mol
Exact Mass468.14
IUPAC Name1-ethyl-3-[(1-phenylcyclopropyl)methyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(C)C)no1)NCC1(c2ccccc2)CC1.I
InChIInChI=1S/C20H28N4O.HI/c1-4-21-19(22-13-17-12-18(15(2)3)24-25-17)23-14-20(10-11-20)16-8-6-5-7-9-16;/h5-9,12,15H,4,10-11,13-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyWBDOHJMYMQAIES-UHFFFAOYSA-N
XLogP4.20
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584350
1-ethyl-3-(2-phenylbutyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586945
1-ethyl-3-propan-2-yl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111791922
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584591
1-ethyl-3-propan-2-yl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111791923
1-ethyl-3-(2-phenylcyclopropyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586603
1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585178
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586932
1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584523
1-ethyl-3-[(1-phenylcyclopropyl)methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111260313
1-ethyl-3-(4-methylpentyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585503
2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111676412

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-phenylcyclopropyl)methyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(1-phenylcyclopropyl)methyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111584109) is 1-ethyl-3-[(1-phenylcyclopropyl)methyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(1-phenylcyclopropyl)methyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(1-phenylcyclopropyl)methyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(C(C)C)no1)NCC1(c2ccccc2)CC1.I.
What is the InChIKey of 1-ethyl-3-[(1-phenylcyclopropyl)methyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is WBDOHJMYMQAIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O.HI/c1-4-21-19(22-13-17-12-18(15(2)3)24-25-17)23-14-20(10-11-20)16-8-6-5-7-9-16;/h5-9,12,15H,4,10-11,13-14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[(1-phenylcyclopropyl)methyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[(1-phenylcyclopropyl)methyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 468.38 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-phenylcyclopropyl)methyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111584109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).