1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide

C17H37IN4O — CID 111605866

IUPAC1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)OC)NCC1CCCN(C(C)C)C1.I
InChIInChI=1S/C17H36N4O.HI/c1-7-18-16(20-13-17(4,5)22-6)19-11-15-9-8-10-21(12-15)14(2)3;/h14-15H,7-13H2,1-6H3,(H2,18,19,20);1H
InChIKeyUBFAWWLLAWKSHS-UHFFFAOYSA-N
MW440.41 g/mol
LogP2.70
Rot. Bonds7

About 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide

1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111605866) has the molecular formula C17H37IN4O and a molecular weight of 440.41 g/mol. Its IUPAC name is 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111605866
Molecular FormulaC17H37IN4O
Molecular Weight440.41 g/mol
Exact Mass440.20
IUPAC Name1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)OC)NCC1CCCN(C(C)C)C1.I
InChIInChI=1S/C17H36N4O.HI/c1-7-18-16(20-13-17(4,5)22-6)19-11-15-9-8-10-21(12-15)14(2)3;/h14-15H,7-13H2,1-6H3,(H2,18,19,20);1H
InChIKeyUBFAWWLLAWKSHS-UHFFFAOYSA-N
XLogP2.70
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 52.70
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-2-(2-methoxy-2-methylpropyl)-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111608392
tert-butyl 3-[[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111607288
N-tert-butyl-2-[[ethylamino-[(1-propan-2-ylpiperidin-3-yl)methylamino]methylidene]amino]acetamide
CID 111384709
2-[[ethylamino-[(1-propan-2-ylpiperidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365310
2-benzyl-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 110952879
1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257810
1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111243791
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111264902
1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111345300
2-methyl-1-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-propylguanidine;hydroiodide
CID 111228410
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111880971
1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111849352

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (CID 111605866) is 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)OC)NCC1CCCN(C(C)C)C1.I.
What is the InChIKey of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is UBFAWWLLAWKSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O.HI/c1-7-18-16(20-13-17(4,5)22-6)19-11-15-9-8-10-21(12-15)14(2)3;/h14-15H,7-13H2,1-6H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 440.41 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111605866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).