2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide

C19H37IN6O — CID 111783846

IUPAC2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1(N(C)C)CCOCC1)NCCCn1nc(C)cc1C.I
InChIInChI=1S/C19H36N6O.HI/c1-6-20-18(21-10-7-11-25-17(3)14-16(2)23-25)22-15-19(24(4)5)8-12-26-13-9-19;/h14H,6-13,15H2,1-5H3,(H2,20,21,22);1H
InChIKeyURENYBQWWWGPMU-UHFFFAOYSA-N
MW492.45 g/mol
LogP2.17
Rot. Bonds8

About 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide

2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide (PubChem CID 111783846) has the molecular formula C19H37IN6O and a molecular weight of 492.45 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
PubChem CID111783846
Molecular FormulaC19H37IN6O
Molecular Weight492.45 g/mol
Exact Mass492.21
IUPAC Name2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1(N(C)C)CCOCC1)NCCCn1nc(C)cc1C.I
InChIInChI=1S/C19H36N6O.HI/c1-6-20-18(21-10-7-11-25-17(3)14-16(2)23-25)22-15-19(24(4)5)8-12-26-13-9-19;/h14H,6-13,15H2,1-5H3,(H2,20,21,22);1H
InChIKeyURENYBQWWWGPMU-UHFFFAOYSA-N
XLogP2.17
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 52.17
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111830038
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111279719
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111779292
1-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570185
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-pentylguanidine
CID 111780605
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)guanidine
CID 111278743
2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111279845
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111837533
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179237
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-ethylbutyl)guanidine
CID 111778581
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(3-hydroxy-2-methylpropyl)guanidine
CID 111281015
1-[7-(dimethylamino)heptyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111280751

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide (CID 111783846) is 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC1(N(C)C)CCOCC1)NCCCn1nc(C)cc1C.I.
What is the InChIKey of 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide?
The InChIKey is URENYBQWWWGPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6O.HI/c1-6-20-18(21-10-7-11-25-17(3)14-16(2)23-25)22-15-19(24(4)5)8-12-26-13-9-19;/h14H,6-13,15H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide?
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide has a molecular weight of 492.45 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111783846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).