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

C21H37IN4O — CID 111418316

IUPAC1-ethyl-3-(3-phenoxypropyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN(C(C)C)C1)NCCCOc1ccccc1.I
InChIInChI=1S/C21H36N4O.HI/c1-4-22-21(23-13-9-15-26-20-11-6-5-7-12-20)24-16-19-10-8-14-25(17-19)18(2)3;/h5-7,11-12,18-19H,4,8-10,13-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyUZKPXHUMNNDLBI-UHFFFAOYSA-N
MW488.46 g/mol
LogP3.75
Rot. Bonds9

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

1-ethyl-3-(3-phenoxypropyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111418316) has the molecular formula C21H37IN4O and a molecular weight of 488.46 g/mol. Its IUPAC name is 1-ethyl-3-(3-phenoxypropyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-phenoxypropyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111418316
Molecular FormulaC21H37IN4O
Molecular Weight488.46 g/mol
Exact Mass488.20
IUPAC Name1-ethyl-3-(3-phenoxypropyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN(C(C)C)C1)NCCCOc1ccccc1.I
InChIInChI=1S/C21H36N4O.HI/c1-4-22-21(23-13-9-15-26-20-11-6-5-7-12-20)24-16-19-10-8-14-25(17-19)18(2)3;/h5-7,11-12,18-19H,4,8-10,13-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyUZKPXHUMNNDLBI-UHFFFAOYSA-N
XLogP3.75
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111759897
1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004968
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111399642
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111397779
1-ethyl-3-(1-phenylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 110948427
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111789725
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005962
1-ethyl-3-(3-methylbutyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 110977655
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111352621
1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111345300
1-ethyl-3-(2-phenoxyethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111006774
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-3-(3-phenoxypropyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-phenoxypropyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (CID 111418316) is 1-ethyl-3-(3-phenoxypropyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-phenoxypropyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-phenoxypropyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCCN(C(C)C)C1)NCCCOc1ccccc1.I.
What is the InChIKey of 1-ethyl-3-(3-phenoxypropyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is UZKPXHUMNNDLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O.HI/c1-4-22-21(23-13-9-15-26-20-11-6-5-7-12-20)24-16-19-10-8-14-25(17-19)18(2)3;/h5-7,11-12,18-19H,4,8-10,13-17H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-(3-phenoxypropyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-(3-phenoxypropyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 488.46 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-phenoxypropyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111418316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).